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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/OPI-AS1_HuR-35253b30/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/OPI-AS1_HuR-35253b30/inputs/seq.fa: 1 curr_seq: _CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAUACUUGGAUGUUUGAUUUUUAUUUAUUUAUUUAUUUAUUUUUUGAGGCAGUCUCUCUCUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -274.867478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.867478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867478 (E_RNA) where: Base-Base interactions energy: -2.121 where: short stacking energy: -2.121 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.078343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078343 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.317 local terms energy: -197.198612 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -39.052 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -339.187765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187765 (E_RNA) where: Base-Base interactions energy: -139.786 where: short stacking energy: -119.854 Base-Backbone interact. energy: 1.004 local terms energy: -200.405879 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -26.165 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -301.298566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.298566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.298566 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.101 local terms energy: -175.536734 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -289.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.441329 (E_RNA) where: Base-Base interactions energy: -112.394 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.224 local terms energy: -176.823343 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.085431 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -112.032 Base-Backbone interact. energy: -1.173 local terms energy: -181.532236 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -25.969 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -276.925115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.925115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.925115 (E_RNA) where: Base-Base interactions energy: -17.906 where: short stacking energy: -17.906 Base-Backbone interact. energy: -0.000 local terms energy: -259.019207 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -280.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155957 (E_RNA) where: Base-Base interactions energy: -17.757 where: short stacking energy: -17.757 Base-Backbone interact. energy: -0.000 local terms energy: -262.398777 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -276.309415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.309415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.309415 (E_RNA) where: Base-Base interactions energy: -8.594 where: short stacking energy: -8.594 Base-Backbone interact. energy: -0.000 local terms energy: -267.715507 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -30.645 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -275.888351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.888351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.888351 (E_RNA) where: Base-Base interactions energy: -7.815 where: short stacking energy: -7.815 Base-Backbone interact. energy: -0.000 local terms energy: -268.073234 where: bonds (distance) C4'-P energy: -66.426 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -276.050130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.050130 (E_RNA) where: Base-Base interactions energy: -7.587 where: short stacking energy: -7.587 Base-Backbone interact. energy: -0.000 local terms energy: -268.463099 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -393.171890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171890 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -143.782 Base-Backbone interact. energy: 3.615 local terms energy: -199.067061 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -35.483 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -386.892518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.892518 (E_RNA) where: Base-Base interactions energy: -182.345 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.315 local terms energy: -204.232136 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -334.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.811290 (E_RNA) where: Base-Base interactions energy: -160.030 where: short stacking energy: -110.945 Base-Backbone interact. energy: -1.870 local terms energy: -172.910890 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -19.912 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -316.610288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.610288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.610288 (E_RNA) where: Base-Base interactions energy: -134.098 where: short stacking energy: -96.934 Base-Backbone interact. energy: -1.205 local terms energy: -181.307981 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -23.006 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -296.125274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.125274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.125274 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.674 local terms energy: -156.747423 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.614 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -347.898130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.898130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.898130 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -123.105 Base-Backbone interact. energy: 2.929 local terms energy: -169.309229 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -249.175426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175426 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -56.072 Base-Backbone interact. energy: -0.094 local terms energy: -134.115293 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -202.454224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454224 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -42.246 Base-Backbone interact. energy: 1.235 local terms energy: -138.280233 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: 10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -243.012566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.012566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.012566 (E_RNA) where: Base-Base interactions energy: -122.011 where: short stacking energy: -64.872 Base-Backbone interact. energy: 4.524 local terms energy: -125.526055 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -177.341740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.341740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.341740 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -37.803 Base-Backbone interact. energy: -1.441 local terms energy: -105.341718 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -490.958717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958717 (E_RNA) where: Base-Base interactions energy: -282.164 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.720 local terms energy: -208.075211 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -45.223 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.725154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.725154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.725154 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.506 local terms energy: -188.736663 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -26.910 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -391.538608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.538608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.538608 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.648 local terms energy: -186.153693 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -296.529181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.529181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529181 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -85.898 Base-Backbone interact. energy: -1.575 local terms energy: -158.340777 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -332.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706745 (E_RNA) where: Base-Base interactions energy: -160.746 where: short stacking energy: -92.431 Base-Backbone interact. energy: 1.085 local terms energy: -173.045887 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -17.577 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: 4 Temperature: 1.150000 Total energy: -268.698313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.698313 (E_RNA) where: Base-Base interactions energy: -118.201 where: short stacking energy: -104.754 Base-Backbone interact. energy: 1.664 local terms energy: -152.161339 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -234.015272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015272 (E_RNA) where: Base-Base interactions energy: -101.171 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.035 local terms energy: -132.809841 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -222.243988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.243988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.243988 (E_RNA) where: Base-Base interactions energy: -80.208 where: short stacking energy: -64.805 Base-Backbone interact. energy: -1.265 local terms energy: -140.771900 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -1.801 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: 4 Temperature: 1.300000 Total energy: -199.786668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.786668 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.067 local terms energy: -117.415089 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -197.997136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.997136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997136 (E_RNA) where: Base-Base interactions energy: -78.974 where: short stacking energy: -50.461 Base-Backbone interact. energy: 2.629 local terms energy: -121.651813 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: 15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -540.700866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700866 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -157.983 Base-Backbone interact. energy: -2.062 local terms energy: -215.816238 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -49.374 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -451.727557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.727557 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -120.758 Base-Backbone interact. energy: 0.007 local terms energy: -199.152870 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -455.082836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.082836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082836 (E_RNA) where: Base-Base interactions energy: -271.695 where: short stacking energy: -143.493 Base-Backbone interact. energy: 0.679 local terms energy: -184.066657 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -410.021623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.021623 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.402 local terms energy: -173.105772 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -280.372518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.372518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.372518 (E_RNA) where: Base-Base interactions energy: -130.176 where: short stacking energy: -79.518 Base-Backbone interact. energy: -1.529 local terms energy: -148.667049 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -16.768 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -292.028351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.028351 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -84.871 Base-Backbone interact. energy: 0.155 local terms energy: -153.857250 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -5.771 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -242.438210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.438210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.438210 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -44.496 Base-Backbone interact. energy: 0.019 local terms energy: -125.162745 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -253.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115554 (E_RNA) where: Base-Base interactions energy: -111.408 where: short stacking energy: -65.335 Base-Backbone interact. energy: -3.231 local terms energy: -138.476842 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -226.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113640 (E_RNA) where: Base-Base interactions energy: -116.133 where: short stacking energy: -58.536 Base-Backbone interact. energy: 4.095 local terms energy: -114.075680 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -195.309986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.309986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.309986 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.635 local terms energy: -141.637069 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.403 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -558.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506375 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.613 local terms energy: -237.048818 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -469.237052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.237052 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.004 local terms energy: -208.611311 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -33.797 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -483.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160347 (E_RNA) where: Base-Base interactions energy: -283.159 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.932 local terms energy: -199.069531 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -443.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.621237 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -118.824 Base-Backbone interact. energy: -2.017 local terms energy: -193.801357 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -34.538 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -387.329769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.329769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.329769 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.474 local terms energy: -169.403569 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -227.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066346 (E_RNA) where: Base-Base interactions energy: -91.713 where: short stacking energy: -52.699 Base-Backbone interact. energy: -2.496 local terms energy: -132.857342 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: 11.336 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -297.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004014 (E_RNA) where: Base-Base interactions energy: -165.507 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.171 local terms energy: -131.325346 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -10.011 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -224.767184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767184 (E_RNA) where: Base-Base interactions energy: -97.449 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.015 local terms energy: -127.302988 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -30.350 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -199.990253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.990253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.990253 (E_RNA) where: Base-Base interactions energy: -68.082 where: short stacking energy: -53.112 Base-Backbone interact. energy: -1.034 local terms energy: -130.873946 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -171.459943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.459943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.459943 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.077 local terms energy: -122.688436 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -22.410 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -578.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555544 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -181.073 Base-Backbone interact. energy: 0.208 local terms energy: -229.096943 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -479.532244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.532244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.532244 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.352 local terms energy: -206.934836 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -37.005 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -456.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667260 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -130.942 Base-Backbone interact. energy: -2.906 local terms energy: -188.162379 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -422.539728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.539728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.539728 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -137.533 Base-Backbone interact. energy: 0.632 local terms energy: -190.880899 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -432.787701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.787701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787701 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.028 local terms energy: -197.101167 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -356.929140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.929140 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -103.443 Base-Backbone interact. energy: -1.470 local terms energy: -161.005363 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -238.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.169942 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -73.699 Base-Backbone interact. energy: 0.475 local terms energy: -156.369248 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -215.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.034902 (E_RNA) where: Base-Base interactions energy: -76.917 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.834 local terms energy: -137.283655 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: 7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -195.097732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.097732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.097732 (E_RNA) where: Base-Base interactions energy: -63.867 where: short stacking energy: -56.727 Base-Backbone interact. energy: 0.605 local terms energy: -131.835596 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -183.280004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.280004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.280004 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -57.888 Base-Backbone interact. energy: 0.696 local terms energy: -123.313348 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -610.913780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913780 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -172.445 Base-Backbone interact. energy: -1.889 local terms energy: -211.098802 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -514.600909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600909 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -161.749 Base-Backbone interact. energy: 2.681 local terms energy: -214.347427 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -428.296677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.296677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.296677 (E_RNA) where: Base-Base interactions energy: -226.541 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.323 local terms energy: -201.432273 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -37.820 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -401.401348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.401348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.401348 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -136.676 Base-Backbone interact. energy: 1.483 local terms energy: -170.376792 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -24.505 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -409.782194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.782194 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -114.666 Base-Backbone interact. energy: 2.526 local terms energy: -171.099265 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -355.972138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.972138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972138 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.579 local terms energy: -162.206767 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -242.283300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.283300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.283300 (E_RNA) where: Base-Base interactions energy: -107.192 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.664 local terms energy: -134.427664 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -221.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.717503 (E_RNA) where: Base-Base interactions energy: -71.234 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.041 local terms energy: -150.442813 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -195.461060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.461060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.461060 (E_RNA) where: Base-Base interactions energy: -64.619 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.376 local terms energy: -130.465546 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -174.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.718408 (E_RNA) where: Base-Base interactions energy: -54.503 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.061 local terms energy: -120.155074 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: 8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -615.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197896 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -174.350 Base-Backbone interact. energy: -1.037 local terms energy: -212.659920 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -526.940389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.940389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.940389 (E_RNA) where: Base-Base interactions energy: -304.775 where: short stacking energy: -153.716 Base-Backbone interact. energy: -1.071 local terms energy: -221.094280 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -448.870846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.870846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.870846 (E_RNA) where: Base-Base interactions energy: -240.968 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.020 local terms energy: -207.882333 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -464.905163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.905163 (E_RNA) where: Base-Base interactions energy: -279.220 where: short stacking energy: -129.362 Base-Backbone interact. energy: -2.178 local terms energy: -183.506866 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -344.580375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580375 (E_RNA) where: Base-Base interactions energy: -170.427 where: short stacking energy: -75.279 Base-Backbone interact. energy: -2.298 local terms energy: -171.855549 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -311.530398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.530398 (E_RNA) where: Base-Base interactions energy: -140.976 where: short stacking energy: -91.051 Base-Backbone interact. energy: 0.023 local terms energy: -170.577400 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -320.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.487621 (E_RNA) where: Base-Base interactions energy: -166.440 where: short stacking energy: -91.238 Base-Backbone interact. energy: 3.321 local terms energy: -157.368006 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -214.055070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.055070 (E_RNA) where: Base-Base interactions energy: -85.706 where: short stacking energy: -76.220 Base-Backbone interact. energy: 0.264 local terms energy: -128.612822 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -202.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822996 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.463 local terms energy: -132.871186 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -174.087819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.087819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.087819 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -34.326 Base-Backbone interact. energy: 0.699 local terms energy: -124.939032 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: 8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -597.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730326 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -179.703 Base-Backbone interact. energy: -2.107 local terms energy: -208.552162 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -52.525 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -530.980205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.980205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980205 (E_RNA) where: Base-Base interactions energy: -307.601 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.629 local terms energy: -222.750120 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -33.738 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -483.487019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.487019 (E_RNA) where: Base-Base interactions energy: -288.721 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.336 local terms energy: -194.430417 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -478.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.749573 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -144.584 Base-Backbone interact. energy: -1.241 local terms energy: -198.495874 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -43.333 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -378.012669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.012669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.012669 (E_RNA) where: Base-Base interactions energy: -203.151 where: short stacking energy: -109.352 Base-Backbone interact. energy: -1.027 local terms energy: -173.834366 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -301.406788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.406788 (E_RNA) where: Base-Base interactions energy: -140.643 where: short stacking energy: -93.893 Base-Backbone interact. energy: -1.230 local terms energy: -159.534212 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -16.635 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -325.530944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.530944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.530944 (E_RNA) where: Base-Base interactions energy: -167.301 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.810 local terms energy: -157.420151 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -216.164896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.164896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.164896 (E_RNA) where: Base-Base interactions energy: -86.249 where: short stacking energy: -58.190 Base-Backbone interact. energy: -1.036 local terms energy: -128.879137 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -17.334 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -195.979680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.979680 (E_RNA) where: Base-Base interactions energy: -66.853 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.153 local terms energy: -128.973018 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -17.882 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -193.454825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.454825 (E_RNA) where: Base-Base interactions energy: -71.259 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.820 local terms energy: -121.375471 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -603.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256488 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -179.847 Base-Backbone interact. energy: -2.424 local terms energy: -214.632838 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -537.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111609 (E_RNA) where: Base-Base interactions energy: -314.008 where: short stacking energy: -146.469 Base-Backbone interact. energy: -1.686 local terms energy: -221.417693 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -505.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561292 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.479 local terms energy: -208.197298 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -450.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.871695 (E_RNA) where: Base-Base interactions energy: -255.279 where: short stacking energy: -141.504 Base-Backbone interact. energy: 0.939 local terms energy: -196.530904 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -358.414167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.414167 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -98.939 Base-Backbone interact. energy: -1.542 local terms energy: -167.677145 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -26.549 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -338.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037419 (E_RNA) where: Base-Base interactions energy: -182.577 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.477 local terms energy: -154.983192 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -284.850537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.850537 (E_RNA) where: Base-Base interactions energy: -131.152 where: short stacking energy: -79.803 Base-Backbone interact. energy: 4.718 local terms energy: -158.416729 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -203.836617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.836617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.836617 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -59.941 Base-Backbone interact. energy: 0.076 local terms energy: -128.355668 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -210.964972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.964972 (E_RNA) where: Base-Base interactions energy: -74.917 where: short stacking energy: -70.626 Base-Backbone interact. energy: -0.825 local terms energy: -135.223343 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -187.106860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.106860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.106860 (E_RNA) where: Base-Base interactions energy: -63.395 where: short stacking energy: -46.040 Base-Backbone interact. energy: -1.788 local terms energy: -121.923890 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: 6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -629.944037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.944037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.944037 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.861 local terms energy: -222.496203 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -51.566 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -546.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200320 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.463 local terms energy: -204.249721 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -47.602 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -501.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752855 (E_RNA) where: Base-Base interactions energy: -303.655 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.449 local terms energy: -197.648800 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -474.416897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416897 (E_RNA) where: Base-Base interactions energy: -274.276 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.707 local terms energy: -199.433691 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -363.045704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.045704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045704 (E_RNA) where: Base-Base interactions energy: -196.608 where: short stacking energy: -110.053 Base-Backbone interact. energy: 0.039 local terms energy: -166.476137 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -348.168604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168604 (E_RNA) where: Base-Base interactions energy: -156.372 where: short stacking energy: -87.193 Base-Backbone interact. energy: -1.860 local terms energy: -189.937259 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -241.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.753170 (E_RNA) where: Base-Base interactions energy: -108.661 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.835 local terms energy: -132.256601 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: 8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -207.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.798882 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -45.085 Base-Backbone interact. energy: -1.181 local terms energy: -138.697191 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: 3.794 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -211.734497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.734497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.734497 (E_RNA) where: Base-Base interactions energy: -71.050 where: short stacking energy: -47.770 Base-Backbone interact. energy: -1.171 local terms energy: -139.513213 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -188.107658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.107658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.107658 (E_RNA) where: Base-Base interactions energy: -55.618 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.579 local terms energy: -131.910788 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.545 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -615.372701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.372701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.372701 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -174.299 Base-Backbone interact. energy: -2.196 local terms energy: -221.871851 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -547.492538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492538 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -153.788 Base-Backbone interact. energy: 0.051 local terms energy: -193.036683 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -34.878 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: 13 Temperature: 1.000000 Total energy: -496.683213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.683213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683213 (E_RNA) where: Base-Base interactions energy: -289.945 where: short stacking energy: -142.533 Base-Backbone interact. energy: -1.158 local terms energy: -205.580204 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -33.995 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -472.323508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.323508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323508 (E_RNA) where: Base-Base interactions energy: -290.871 where: short stacking energy: -149.003 Base-Backbone interact. energy: 1.618 local terms energy: -183.070304 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -372.051531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.051531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051531 (E_RNA) where: Base-Base interactions energy: -215.620 where: short stacking energy: -90.449 Base-Backbone interact. energy: -2.927 local terms energy: -153.504951 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -350.361199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.361199 (E_RNA) where: Base-Base interactions energy: -176.322 where: short stacking energy: -91.354 Base-Backbone interact. energy: -1.808 local terms energy: -172.230708 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -236.414604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.414604 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.749 local terms energy: -154.113829 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -210.693503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693503 (E_RNA) where: Base-Base interactions energy: -72.425 where: short stacking energy: -57.040 Base-Backbone interact. energy: 1.874 local terms energy: -140.142501 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -215.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511375 (E_RNA) where: Base-Base interactions energy: -81.419 where: short stacking energy: -51.659 Base-Backbone interact. energy: -1.510 local terms energy: -132.582371 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: 13.029 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: 13 Temperature: 1.350000 Total energy: -188.847315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.847315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.847315 (E_RNA) where: Base-Base interactions energy: -52.988 where: short stacking energy: -50.414 Base-Backbone interact. energy: -1.143 local terms energy: -134.716223 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -619.995956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995956 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -176.410 Base-Backbone interact. energy: -1.484 local terms energy: -236.500874 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -54.537 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -547.307078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307078 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -160.763 Base-Backbone interact. energy: 0.122 local terms energy: -217.625241 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -45.545 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -510.711823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711823 (E_RNA) where: Base-Base interactions energy: -309.553 where: short stacking energy: -173.053 Base-Backbone interact. energy: -1.142 local terms energy: -200.016458 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.969895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.969895 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -143.017 Base-Backbone interact. energy: 0.778 local terms energy: -195.959868 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.249 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -441.545829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.545829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.545829 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.818 local terms energy: -178.530052 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -37.203 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -346.495108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.495108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.495108 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.002 local terms energy: -180.735920 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -263.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.438647 (E_RNA) where: Base-Base interactions energy: -116.666 where: short stacking energy: -81.006 Base-Backbone interact. energy: -1.509 local terms energy: -145.263995 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -217.808221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.808221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808221 (E_RNA) where: Base-Base interactions energy: -97.873 where: short stacking energy: -76.234 Base-Backbone interact. energy: -1.156 local terms energy: -118.779865 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -2.274 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -235.618861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.618861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.618861 (E_RNA) where: Base-Base interactions energy: -105.145 where: short stacking energy: -67.431 Base-Backbone interact. energy: 1.321 local terms energy: -131.794692 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -189.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.683660 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -51.840 Base-Backbone interact. energy: 1.013 local terms energy: -132.976141 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.407 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -601.525646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525646 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -187.302 Base-Backbone interact. energy: -0.239 local terms energy: -226.392976 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -54.413 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038881 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.663 local terms energy: -220.586880 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -492.961155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.961155 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -125.010 Base-Backbone interact. energy: -1.061 local terms energy: -186.747147 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -25.458 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -477.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141637 (E_RNA) where: Base-Base interactions energy: -295.290 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.224 local terms energy: -181.627521 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -28.926 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.012700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.012700 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -133.554 Base-Backbone interact. energy: 0.257 local terms energy: -181.137630 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -34.284 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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -328.069509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069509 (E_RNA) where: Base-Base interactions energy: -164.047 where: short stacking energy: -92.501 Base-Backbone interact. energy: -2.056 local terms energy: -161.966645 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -231.767874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.767874 (E_RNA) where: Base-Base interactions energy: -92.770 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.581 local terms energy: -138.417123 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -214.326645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326645 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -52.380 Base-Backbone interact. energy: -1.160 local terms energy: -148.848575 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -22.938 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -194.367865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.367865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.367865 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.295 local terms energy: -128.357134 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -0.348 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -201.206863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.206863 (E_RNA) where: Base-Base interactions energy: -71.426 where: short stacking energy: -55.892 Base-Backbone interact. energy: 0.967 local terms energy: -130.747569 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: 9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -567.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276562 (E_RNA) where: Base-Base interactions energy: -356.235 where: short stacking energy: -147.314 Base-Backbone interact. energy: -2.312 local terms energy: -208.729904 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -22.319 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.787171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787171 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.472 local terms energy: -218.735704 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -51.991 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -494.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.733579 (E_RNA) where: Base-Base interactions energy: -312.227 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.907 local terms energy: -181.599986 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -502.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.797329 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -150.075 Base-Backbone interact. energy: -1.209 local terms energy: -193.464639 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -478.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615140 (E_RNA) where: Base-Base interactions energy: -293.851 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.406 local terms energy: -184.357646 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -342.138330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138330 (E_RNA) where: Base-Base interactions energy: -182.753 where: short stacking energy: -89.370 Base-Backbone interact. energy: -1.861 local terms energy: -157.525017 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -241.546337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.546337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.546337 (E_RNA) where: Base-Base interactions energy: -92.011 where: short stacking energy: -76.556 Base-Backbone interact. energy: 0.793 local terms energy: -150.327893 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -218.345202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.345202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.345202 (E_RNA) where: Base-Base interactions energy: -84.902 where: short stacking energy: -62.267 Base-Backbone interact. energy: 3.414 local terms energy: -136.856380 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -223.116263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.116263 (E_RNA) where: Base-Base interactions energy: -94.704 where: short stacking energy: -42.137 Base-Backbone interact. energy: -0.782 local terms energy: -127.630113 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -172.614541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.614541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.614541 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -41.608 Base-Backbone interact. energy: 0.073 local terms energy: -128.881131 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.358 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -582.719150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719150 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -149.580 Base-Backbone interact. energy: -2.727 local terms energy: -203.548493 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -36.900 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: 17 Temperature: 0.950000 Total energy: -545.990854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990854 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.154 local terms energy: -205.429546 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -40.439 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.041031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041031 (E_RNA) where: Base-Base interactions energy: -299.540 where: short stacking energy: -153.453 Base-Backbone interact. energy: -1.299 local terms energy: -211.201744 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -33.608 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: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -528.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.695225 (E_RNA) where: Base-Base interactions energy: -319.754 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.095 local terms energy: -208.846022 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -44.365 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -446.426549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.426549 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.504 local terms energy: -186.692987 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -377.559101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.559101 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.862 local terms energy: -176.679686 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -249.034308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.034308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.034308 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.968 local terms energy: -137.206220 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -248.408650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.408650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408650 (E_RNA) where: Base-Base interactions energy: -123.988 where: short stacking energy: -65.668 Base-Backbone interact. energy: -0.581 local terms energy: -123.839888 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -9.674 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -185.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.425396 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -53.385 Base-Backbone interact. energy: 0.647 local terms energy: -125.781299 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -190.839867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.839867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.839867 (E_RNA) where: Base-Base interactions energy: -65.341 where: short stacking energy: -45.868 Base-Backbone interact. energy: -0.483 local terms energy: -125.016756 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: 11.505 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -576.507053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507053 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -162.606 Base-Backbone interact. energy: -1.013 local terms energy: -197.424918 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -35.789 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -544.056284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056284 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -147.323 Base-Backbone interact. energy: 0.575 local terms energy: -209.267119 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -539.917383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917383 (E_RNA) where: Base-Base interactions energy: -334.206 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.494 local terms energy: -205.217164 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.128077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128077 (E_RNA) where: Base-Base interactions energy: -292.418 where: short stacking energy: -129.059 Base-Backbone interact. energy: 0.411 local terms energy: -192.120257 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -464.662208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662208 (E_RNA) where: Base-Base interactions energy: -284.896 where: short stacking energy: -140.496 Base-Backbone interact. energy: -1.484 local terms energy: -178.282121 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -349.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940614 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -101.809 Base-Backbone interact. energy: -1.133 local terms energy: -176.465628 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -226.724072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.724072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.724072 (E_RNA) where: Base-Base interactions energy: -80.806 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.659 local terms energy: -145.258656 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -24.837 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -225.792458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792458 (E_RNA) where: Base-Base interactions energy: -91.455 where: short stacking energy: -67.345 Base-Backbone interact. energy: 1.541 local terms energy: -135.878417 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -203.566260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.566260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.566260 (E_RNA) where: Base-Base interactions energy: -66.413 where: short stacking energy: -35.638 Base-Backbone interact. energy: 0.852 local terms energy: -138.004736 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: 11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -185.102245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.102245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.102245 (E_RNA) where: Base-Base interactions energy: -72.540 where: short stacking energy: -60.475 Base-Backbone interact. energy: -1.095 local terms energy: -111.466656 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 3.220 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -613.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682426 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -165.961 Base-Backbone interact. energy: -2.174 local terms energy: -204.529045 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -554.299442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299442 (E_RNA) where: Base-Base interactions energy: -333.136 where: short stacking energy: -160.587 Base-Backbone interact. energy: 0.992 local terms energy: -222.154983 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -53.742 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -524.758524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758524 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -146.338 Base-Backbone interact. energy: -3.530 local terms energy: -192.330848 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -504.994073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.994073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.994073 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -131.100 Base-Backbone interact. energy: -1.185 local terms energy: -193.402781 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -449.382830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.382830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382830 (E_RNA) where: Base-Base interactions energy: -279.366 where: short stacking energy: -123.769 Base-Backbone interact. energy: 1.459 local terms energy: -171.475355 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -325.665530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665530 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -94.344 Base-Backbone interact. energy: -2.295 local terms energy: -156.949844 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -289.161232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.161232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.161232 (E_RNA) where: Base-Base interactions energy: -129.763 where: short stacking energy: -77.675 Base-Backbone interact. energy: 1.158 local terms energy: -160.556660 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -12.081 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -227.558255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.558255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.558255 (E_RNA) where: Base-Base interactions energy: -94.232 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.948 local terms energy: -132.378168 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -189.068253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.068253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068253 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -40.475 Base-Backbone interact. energy: 1.694 local terms energy: -138.746192 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -187.918964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.918964 (E_RNA) where: Base-Base interactions energy: -58.761 where: short stacking energy: -53.437 Base-Backbone interact. energy: -1.400 local terms energy: -127.758532 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -1.071 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -612.579945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.579945 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -190.388 Base-Backbone interact. energy: 1.084 local terms energy: -222.353975 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -52.450 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -560.859149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859149 (E_RNA) where: Base-Base interactions energy: -347.811 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.814 local terms energy: -212.234732 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -48.206 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -542.073188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073188 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -156.593 Base-Backbone interact. energy: -1.633 local terms energy: -212.603148 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -503.601511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.601511 (E_RNA) where: Base-Base interactions energy: -309.722 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.940 local terms energy: -192.939103 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -411.111057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.111057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.111057 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.021 local terms energy: -165.463465 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -337.370841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.370841 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -91.793 Base-Backbone interact. energy: -2.195 local terms energy: -163.778752 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -9.259 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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -328.175477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.175477 (E_RNA) where: Base-Base interactions energy: -157.323 where: short stacking energy: -95.712 Base-Backbone interact. energy: 1.243 local terms energy: -172.095605 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -223.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.202933 (E_RNA) where: Base-Base interactions energy: -88.525 where: short stacking energy: -55.293 Base-Backbone interact. energy: -1.654 local terms energy: -133.024214 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: 4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -203.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.210004 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -60.936 Base-Backbone interact. energy: 2.568 local terms energy: -132.888855 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -179.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.035067 (E_RNA) where: Base-Base interactions energy: -54.578 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.131 local terms energy: -124.325400 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: 8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -620.007387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.007387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.007387 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -174.348 Base-Backbone interact. energy: 3.098 local terms energy: -217.422249 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -34.764 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -561.170031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170031 (E_RNA) where: Base-Base interactions energy: -351.146 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.217 local terms energy: -209.807331 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.507 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -578.584948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584948 (E_RNA) where: Base-Base interactions energy: -372.944 where: short stacking energy: -175.152 Base-Backbone interact. energy: 0.248 local terms energy: -205.889772 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -27.307 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -486.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.564231 (E_RNA) where: Base-Base interactions energy: -316.209 where: short stacking energy: -133.496 Base-Backbone interact. energy: -2.618 local terms energy: -167.737522 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -437.317398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.317398 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -132.969 Base-Backbone interact. energy: -1.722 local terms energy: -189.018883 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -298.948271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948271 (E_RNA) where: Base-Base interactions energy: -154.180 where: short stacking energy: -97.808 Base-Backbone interact. energy: 2.285 local terms energy: -147.052870 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -12.967 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -326.183722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183722 (E_RNA) where: Base-Base interactions energy: -174.707 where: short stacking energy: -87.115 Base-Backbone interact. energy: -1.475 local terms energy: -150.001886 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -223.535794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.535794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.535794 (E_RNA) where: Base-Base interactions energy: -83.828 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.263 local terms energy: -139.444611 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -2.251 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -209.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.595753 (E_RNA) where: Base-Base interactions energy: -81.454 where: short stacking energy: -57.835 Base-Backbone interact. energy: -1.194 local terms energy: -126.948291 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -198.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.956297 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -55.768 Base-Backbone interact. energy: -1.551 local terms energy: -137.594626 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -610.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.097099 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -156.090 Base-Backbone interact. energy: -1.210 local terms energy: -211.189807 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -565.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690712 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.940 local terms energy: -208.094634 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -569.962660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962660 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.880 local terms energy: -210.389690 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -472.572050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.572050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.572050 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.321 local terms energy: -171.270250 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -439.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.935829 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -121.798 Base-Backbone interact. energy: 2.155 local terms energy: -189.199025 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -342.151029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.151029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.151029 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -98.364 Base-Backbone interact. energy: 3.179 local terms energy: -169.296144 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -322.460972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460972 (E_RNA) where: Base-Base interactions energy: -145.162 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.224 local terms energy: -177.075236 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -223.431732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.431732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431732 (E_RNA) where: Base-Base interactions energy: -76.949 where: short stacking energy: -68.504 Base-Backbone interact. energy: -1.387 local terms energy: -145.094987 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -10.244 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: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -188.667608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.667608 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -35.714 Base-Backbone interact. energy: 1.891 local terms energy: -132.547458 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -188.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.563481 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -32.589 Base-Backbone interact. energy: -0.960 local terms energy: -126.713474 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: 9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -623.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.398049 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -160.452 Base-Backbone interact. energy: -1.088 local terms energy: -216.964255 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -47.139 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -570.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887617 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -169.556 Base-Backbone interact. energy: -1.325 local terms energy: -215.736683 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -550.941642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941642 (E_RNA) where: Base-Base interactions energy: -333.971 where: short stacking energy: -138.573 Base-Backbone interact. energy: -1.118 local terms energy: -215.852424 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -485.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590340 (E_RNA) where: Base-Base interactions energy: -302.298 where: short stacking energy: -137.223 Base-Backbone interact. energy: -2.206 local terms energy: -181.086336 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -19.776 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -422.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.116270 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.591 local terms energy: -176.944178 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -22.720 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -375.898590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898590 (E_RNA) where: Base-Base interactions energy: -206.133 where: short stacking energy: -110.065 Base-Backbone interact. energy: 1.462 local terms energy: -171.227402 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -324.523767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.523767 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -79.556 Base-Backbone interact. energy: -1.181 local terms energy: -154.241072 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -11.260 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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -196.823636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.823636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.823636 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -46.551 Base-Backbone interact. energy: 1.107 local terms energy: -139.659427 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: 11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -211.584379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.584379 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -57.706 Base-Backbone interact. energy: 0.895 local terms energy: -147.436114 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -192.065237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065237 (E_RNA) where: Base-Base interactions energy: -65.984 where: short stacking energy: -46.530 Base-Backbone interact. energy: 0.026 local terms energy: -126.107153 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -600.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747568 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -152.701 Base-Backbone interact. energy: 2.066 local terms energy: -212.144727 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -626.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503278 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -185.442 Base-Backbone interact. energy: -1.195 local terms energy: -212.589997 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -553.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779182 (E_RNA) where: Base-Base interactions energy: -353.950 where: short stacking energy: -168.155 Base-Backbone interact. energy: 0.436 local terms energy: -200.264667 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.950 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -534.897753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897753 (E_RNA) where: Base-Base interactions energy: -337.492 where: short stacking energy: -131.846 Base-Backbone interact. energy: -1.465 local terms energy: -195.941157 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -396.950367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.950367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.950367 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -101.520 Base-Backbone interact. energy: -2.019 local terms energy: -178.384728 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -355.946207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946207 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.656 local terms energy: -171.075773 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -332.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.950641 (E_RNA) where: Base-Base interactions energy: -175.919 where: short stacking energy: -83.632 Base-Backbone interact. energy: 0.904 local terms energy: -157.935710 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -12.090 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -225.734796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.734796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.734796 (E_RNA) where: Base-Base interactions energy: -104.108 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.106 local terms energy: -121.521273 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 2.092 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -226.358151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358151 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -66.361 Base-Backbone interact. energy: 0.367 local terms energy: -157.631377 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -182.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.262014 (E_RNA) where: Base-Base interactions energy: -60.795 where: short stacking energy: -32.730 Base-Backbone interact. energy: 7.292 local terms energy: -128.758778 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: 11.552 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -627.441991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.441991 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -175.190 Base-Backbone interact. energy: -2.544 local terms energy: -216.582848 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -611.425433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.425433 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.635 local terms energy: -231.766938 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -536.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075764 (E_RNA) where: Base-Base interactions energy: -330.235 where: short stacking energy: -146.211 Base-Backbone interact. energy: 1.136 local terms energy: -206.976755 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715358 (E_RNA) where: Base-Base interactions energy: -351.743 where: short stacking energy: -148.474 Base-Backbone interact. energy: 2.036 local terms energy: -194.008150 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.310 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -401.960083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.960083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.960083 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -114.426 Base-Backbone interact. energy: 0.111 local terms energy: -184.798409 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -19.219 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -358.479001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.479001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.479001 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -98.389 Base-Backbone interact. energy: -2.154 local terms energy: -154.378454 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -13.645 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -289.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084442 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -84.851 Base-Backbone interact. energy: -1.275 local terms energy: -153.728259 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -204.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.090704 (E_RNA) where: Base-Base interactions energy: -72.318 where: short stacking energy: -58.701 Base-Backbone interact. energy: -1.019 local terms energy: -130.754132 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: 8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -198.332315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332315 (E_RNA) where: Base-Base interactions energy: -72.813 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.288 local terms energy: -125.230992 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: 5.463 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: 25 Temperature: 1.350000 Total energy: -203.198703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.198703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.198703 (E_RNA) where: Base-Base interactions energy: -91.407 where: short stacking energy: -59.169 Base-Backbone interact. energy: -1.147 local terms energy: -110.645566 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -631.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.480664 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -176.850 Base-Backbone interact. energy: -1.215 local terms energy: -215.899677 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -618.971475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.971475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971475 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -178.393 Base-Backbone interact. energy: -2.067 local terms energy: -209.703960 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -552.275529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275529 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -154.659 Base-Backbone interact. energy: -1.186 local terms energy: -199.131832 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -41.566 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -496.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351397 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.907 local terms energy: -206.348670 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -462.855641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855641 (E_RNA) where: Base-Base interactions energy: -277.985 where: short stacking energy: -123.068 Base-Backbone interact. energy: 0.234 local terms energy: -185.105518 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -33.422 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -363.883124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.883124 (E_RNA) where: Base-Base interactions energy: -197.043 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.769 local terms energy: -166.070754 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -226.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.891617 (E_RNA) where: Base-Base interactions energy: -91.848 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.194 local terms energy: -134.850166 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: 4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -210.716659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716659 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -65.037 Base-Backbone interact. energy: 2.197 local terms energy: -142.881563 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -192.965719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965719 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -36.427 Base-Backbone interact. energy: -1.126 local terms energy: -131.565392 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -184.962192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.962192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962192 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -41.013 Base-Backbone interact. energy: -0.350 local terms energy: -128.811785 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: 12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -625.419247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.419247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.419247 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -179.892 Base-Backbone interact. energy: -1.933 local terms energy: -209.770782 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -42.800 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -597.803045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803045 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -165.474 Base-Backbone interact. energy: 0.345 local terms energy: -216.620727 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -569.255759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255759 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.717 local terms energy: -209.489793 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -494.810910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810910 (E_RNA) where: Base-Base interactions energy: -291.169 where: short stacking energy: -152.950 Base-Backbone interact. energy: -1.255 local terms energy: -202.387119 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269723 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -154.471 Base-Backbone interact. energy: 1.521 local terms energy: -188.203300 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -353.949255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.949255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.949255 (E_RNA) where: Base-Base interactions energy: -190.550 where: short stacking energy: -96.903 Base-Backbone interact. energy: -1.146 local terms energy: -162.252731 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -262.211728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.211728 (E_RNA) where: Base-Base interactions energy: -110.592 where: short stacking energy: -86.028 Base-Backbone interact. energy: 0.043 local terms energy: -151.663335 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -12.785 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -211.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.038635 (E_RNA) where: Base-Base interactions energy: -85.814 where: short stacking energy: -64.271 Base-Backbone interact. energy: 0.424 local terms energy: -125.648267 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: 4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -196.038841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.038841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.038841 (E_RNA) where: Base-Base interactions energy: -72.044 where: short stacking energy: -58.389 Base-Backbone interact. energy: -1.403 local terms energy: -122.592568 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -182.539213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539213 (E_RNA) where: Base-Base interactions energy: -72.082 where: short stacking energy: -58.473 Base-Backbone interact. energy: 2.238 local terms energy: -112.694941 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: 7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -633.650675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.650675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.650675 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -170.125 Base-Backbone interact. energy: -2.456 local terms energy: -222.837058 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -616.557358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557358 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.371 local terms energy: -209.557393 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -602.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098287 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -179.995 Base-Backbone interact. energy: -1.031 local terms energy: -232.616630 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -505.704672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704672 (E_RNA) where: Base-Base interactions energy: -293.118 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.841 local terms energy: -211.746295 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -470.541691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.541691 (E_RNA) where: Base-Base interactions energy: -278.332 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.465 local terms energy: -191.744201 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -341.936681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.936681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.936681 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -95.249 Base-Backbone interact. energy: -1.442 local terms energy: -159.724320 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -247.984630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.984630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.984630 (E_RNA) where: Base-Base interactions energy: -106.510 where: short stacking energy: -83.589 Base-Backbone interact. energy: -1.117 local terms energy: -140.356974 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -17.588 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -237.810420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.810420 (E_RNA) where: Base-Base interactions energy: -101.562 where: short stacking energy: -60.934 Base-Backbone interact. energy: 0.982 local terms energy: -137.230813 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -20.282 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -208.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.673858 (E_RNA) where: Base-Base interactions energy: -76.243 where: short stacking energy: -63.088 Base-Backbone interact. energy: 1.633 local terms energy: -134.064262 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.458 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -197.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.309191 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -50.709 Base-Backbone interact. energy: 0.068 local terms energy: -133.617113 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -626.454700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.454700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.454700 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -165.905 Base-Backbone interact. energy: -1.835 local terms energy: -211.664825 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -608.881025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881025 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -162.598 Base-Backbone interact. energy: -1.674 local terms energy: -222.444591 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -586.443954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443954 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -150.956 Base-Backbone interact. energy: -2.432 local terms energy: -195.065881 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -490.811989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.811989 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.834 local terms energy: -201.836164 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -31.193 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -432.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.562753 (E_RNA) where: Base-Base interactions energy: -259.387 where: short stacking energy: -124.348 Base-Backbone interact. energy: -2.754 local terms energy: -170.422522 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -347.167326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167326 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.652 local terms energy: -172.797108 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -220.906087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.906087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906087 (E_RNA) where: Base-Base interactions energy: -98.991 where: short stacking energy: -51.161 Base-Backbone interact. energy: -0.026 local terms energy: -121.889499 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: 8.897 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -236.210432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.210432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.210432 (E_RNA) where: Base-Base interactions energy: -101.821 where: short stacking energy: -62.311 Base-Backbone interact. energy: -2.179 local terms energy: -132.210456 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -2.921 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -202.502572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502572 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.537 local terms energy: -135.957031 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -188.918289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918289 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.062 local terms energy: -129.080249 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: 9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -653.585966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.585966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.585966 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -188.834 Base-Backbone interact. energy: -0.275 local terms energy: -234.788474 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -623.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.858999 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -168.934 Base-Backbone interact. energy: -1.192 local terms energy: -216.653908 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.302283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.302283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302283 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.651 local terms energy: -181.036219 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -512.513741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513741 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.588 local terms energy: -212.770484 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -38.241 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -423.068333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.068333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.068333 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -101.259 Base-Backbone interact. energy: 3.676 local terms energy: -169.624375 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -13.139 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -396.787114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.787114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.787114 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.894 local terms energy: -183.795887 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -230.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.534844 (E_RNA) where: Base-Base interactions energy: -90.596 where: short stacking energy: -63.016 Base-Backbone interact. energy: -0.531 local terms energy: -139.407298 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -22.400 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -232.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.453565 (E_RNA) where: Base-Base interactions energy: -100.309 where: short stacking energy: -62.582 Base-Backbone interact. energy: 3.301 local terms energy: -135.445099 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -19.970 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: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -215.782390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.782390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.782390 (E_RNA) where: Base-Base interactions energy: -73.636 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.728 local terms energy: -141.417563 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -26.883 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -198.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.608858 (E_RNA) where: Base-Base interactions energy: -77.791 where: short stacking energy: -62.912 Base-Backbone interact. energy: 0.830 local terms energy: -121.648390 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.196 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -643.645852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.645852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.645852 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.466 local terms energy: -227.393635 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -30.625 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -609.047949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.047949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047949 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.025 local terms energy: -198.840116 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -575.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772629 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -134.756 Base-Backbone interact. energy: -2.030 local terms energy: -190.762636 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -459.276891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.276891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.276891 (E_RNA) where: Base-Base interactions energy: -281.232 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.109 local terms energy: -177.935967 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -473.051907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.051907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051907 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -136.776 Base-Backbone interact. energy: -1.522 local terms energy: -182.999796 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -38.279 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -369.904225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904225 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -104.863 Base-Backbone interact. energy: -1.732 local terms energy: -167.818400 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -250.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743715 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -72.856 Base-Backbone interact. energy: -1.472 local terms energy: -144.863243 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -221.159416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159416 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.967 local terms energy: -133.710913 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -220.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325133 (E_RNA) where: Base-Base interactions energy: -94.254 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.134 local terms energy: -125.936478 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -182.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.634384 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -48.603 Base-Backbone interact. energy: -1.634 local terms energy: -108.193156 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: 10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -641.428768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.428768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.428768 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.856 local terms energy: -232.604336 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -54.096 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: 32 Temperature: 0.950000 Total energy: -631.604092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.604092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.604092 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.397 local terms energy: -208.064946 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -43.681 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: 32 Temperature: 1.000000 Total energy: -504.969804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969804 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -120.582 Base-Backbone interact. energy: -1.508 local terms energy: -181.569169 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -25.886 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -520.103334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103334 (E_RNA) where: Base-Base interactions energy: -325.960 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.092 local terms energy: -194.051212 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -510.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.102746 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -153.990 Base-Backbone interact. energy: -2.111 local terms energy: -194.523516 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -342.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304793 (E_RNA) where: Base-Base interactions energy: -184.672 where: short stacking energy: -115.854 Base-Backbone interact. energy: -1.041 local terms energy: -156.591720 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -227.296261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.296261 (E_RNA) where: Base-Base interactions energy: -87.267 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.551 local terms energy: -139.477535 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: 2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -218.229281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229281 (E_RNA) where: Base-Base interactions energy: -80.037 where: short stacking energy: -51.639 Base-Backbone interact. energy: 1.512 local terms energy: -139.704358 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: 7.855 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -220.050951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.050951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.050951 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.024 local terms energy: -128.798956 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -197.072015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.072015 (E_RNA) where: Base-Base interactions energy: -62.541 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.123 local terms energy: -134.408464 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -626.110393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110393 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -182.738 Base-Backbone interact. energy: -1.357 local terms energy: -226.695784 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -626.267103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.267103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.267103 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -164.771 Base-Backbone interact. energy: -1.461 local terms energy: -197.787007 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -23.058 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -513.710116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710116 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.653 local terms energy: -200.321213 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -37.805 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -543.133268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.133268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133268 (E_RNA) where: Base-Base interactions energy: -346.926 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.855 local terms energy: -195.352153 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -503.489835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.489835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489835 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.084 local terms energy: -201.893012 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -337.949830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.949830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.949830 (E_RNA) where: Base-Base interactions energy: -185.068 where: short stacking energy: -91.428 Base-Backbone interact. energy: 1.210 local terms energy: -154.091071 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -14.083 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -211.658800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.658800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.658800 (E_RNA) where: Base-Base interactions energy: -90.298 where: short stacking energy: -66.085 Base-Backbone interact. energy: 0.224 local terms energy: -121.584113 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: 2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -235.948808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.948808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.948808 (E_RNA) where: Base-Base interactions energy: -95.273 where: short stacking energy: -69.185 Base-Backbone interact. energy: 2.580 local terms energy: -143.256023 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -13.644 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -196.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.973261 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -55.124 Base-Backbone interact. energy: 1.035 local terms energy: -134.812686 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -181.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.676754 (E_RNA) where: Base-Base interactions energy: -49.227 where: short stacking energy: -46.394 Base-Backbone interact. energy: -0.916 local terms energy: -131.533436 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -650.576209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.576209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.576209 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -180.834 Base-Backbone interact. energy: -1.248 local terms energy: -217.070298 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -44.062 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -616.450940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.450940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.450940 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.540 local terms energy: -227.992426 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -602.165197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165197 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -170.240 Base-Backbone interact. energy: -1.266 local terms energy: -219.078208 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -474.803285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803285 (E_RNA) where: Base-Base interactions energy: -289.945 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.629 local terms energy: -184.229262 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.818 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -536.442726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.442726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442726 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.251 local terms energy: -189.194043 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -27.962 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -339.964591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964591 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -108.902 Base-Backbone interact. energy: 1.175 local terms energy: -170.613695 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -210.787495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.787495 (E_RNA) where: Base-Base interactions energy: -81.476 where: short stacking energy: -53.845 Base-Backbone interact. energy: -0.918 local terms energy: -128.394174 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: 7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -213.976224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976224 (E_RNA) where: Base-Base interactions energy: -75.313 where: short stacking energy: -70.403 Base-Backbone interact. energy: -0.999 local terms energy: -137.664492 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -205.060220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060220 (E_RNA) where: Base-Base interactions energy: -74.446 where: short stacking energy: -64.816 Base-Backbone interact. energy: -2.613 local terms energy: -128.001070 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -4.138 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -189.812221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.812221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.812221 (E_RNA) where: Base-Base interactions energy: -63.066 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.726 local terms energy: -126.020330 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -634.221367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.221367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.221367 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -170.210 Base-Backbone interact. energy: -2.144 local terms energy: -225.427083 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -614.181879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.181879 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -187.020 Base-Backbone interact. energy: -1.410 local terms energy: -221.412999 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -56.387 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -610.415765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415765 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -167.743 Base-Backbone interact. energy: -1.584 local terms energy: -210.182149 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -583.976074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976074 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.385 local terms energy: -204.422741 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -375.768193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.768193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.768193 (E_RNA) where: Base-Base interactions energy: -203.198 where: short stacking energy: -98.781 Base-Backbone interact. energy: -1.723 local terms energy: -170.846609 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -18.870 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -351.400163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.400163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.400163 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.333 local terms energy: -158.608410 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -229.415792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415792 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -78.620 Base-Backbone interact. energy: 0.300 local terms energy: -150.014020 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -19.725 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -224.175887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175887 (E_RNA) where: Base-Base interactions energy: -78.638 where: short stacking energy: -58.536 Base-Backbone interact. energy: 2.879 local terms energy: -148.416056 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -187.046298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.046298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.046298 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -51.770 Base-Backbone interact. energy: -0.584 local terms energy: -128.752292 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -186.342828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.342828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.342828 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -41.252 Base-Backbone interact. energy: -0.259 local terms energy: -145.432299 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: 4.073 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -644.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082821 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -167.166 Base-Backbone interact. energy: -2.096 local terms energy: -210.553633 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -597.363808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363808 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.956 local terms energy: -219.975227 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -57.758 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -638.855371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.855371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.855371 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.146 local terms energy: -226.620155 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -570.490401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490401 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -162.930 Base-Backbone interact. energy: 0.958 local terms energy: -217.074385 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -357.647793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647793 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.386 local terms energy: -163.117481 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -12.042 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: 36 Temperature: 1.150000 Total energy: -322.171194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.171194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.171194 (E_RNA) where: Base-Base interactions energy: -158.086 where: short stacking energy: -101.308 Base-Backbone interact. energy: 0.456 local terms energy: -164.541734 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -218.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.538897 (E_RNA) where: Base-Base interactions energy: -74.217 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.733 local terms energy: -143.588879 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -24.628 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -230.566022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.566022 (E_RNA) where: Base-Base interactions energy: -91.323 where: short stacking energy: -64.433 Base-Backbone interact. energy: -1.230 local terms energy: -138.012808 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -223.588296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588296 (E_RNA) where: Base-Base interactions energy: -109.142 where: short stacking energy: -85.724 Base-Backbone interact. energy: 5.734 local terms energy: -120.180770 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -176.962629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.962629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.962629 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -45.143 Base-Backbone interact. energy: -1.505 local terms energy: -129.012772 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: 6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -653.730161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.730161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.730161 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.910 local terms energy: -219.844344 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -57.665 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -647.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.143728 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -179.931 Base-Backbone interact. energy: -1.183 local terms energy: -223.455070 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -54.533 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: 37 Temperature: 1.000000 Total energy: -570.545422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545422 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -165.199 Base-Backbone interact. energy: -1.036 local terms energy: -205.054635 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -43.801 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -533.453250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.453250 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -141.362 Base-Backbone interact. energy: -2.558 local terms energy: -209.435263 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -417.632668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.632668 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -107.631 Base-Backbone interact. energy: -1.038 local terms energy: -171.426255 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -343.179463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.179463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.179463 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -91.097 Base-Backbone interact. energy: -1.541 local terms energy: -166.779008 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -15.495 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -267.726717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.726717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.726717 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -89.717 Base-Backbone interact. energy: 0.792 local terms energy: -141.716637 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -229.508956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.508956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.508956 (E_RNA) where: Base-Base interactions energy: -81.659 where: short stacking energy: -67.618 Base-Backbone interact. energy: -0.438 local terms energy: -147.412216 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -196.694706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694706 (E_RNA) where: Base-Base interactions energy: -67.756 where: short stacking energy: -44.918 Base-Backbone interact. energy: 0.443 local terms energy: -129.381760 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -190.620770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620770 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -41.372 Base-Backbone interact. energy: -0.543 local terms energy: -142.964624 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -1.927 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -652.338565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.338565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.338565 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -178.298 Base-Backbone interact. energy: -2.562 local terms energy: -227.843477 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -671.386427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.386427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.386427 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -208.421 Base-Backbone interact. energy: -0.532 local terms energy: -238.346600 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -583.048559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048559 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.664 local terms energy: -200.341405 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -43.477 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -541.126519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126519 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.514 local terms energy: -193.071881 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -388.225496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.225496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.225496 (E_RNA) where: Base-Base interactions energy: -218.063 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.212 local terms energy: -169.950168 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -27.602 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -405.406832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.406832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.406832 (E_RNA) where: Base-Base interactions energy: -223.266 where: short stacking energy: -110.240 Base-Backbone interact. energy: -2.511 local terms energy: -179.629852 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -262.516326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.516326 (E_RNA) where: Base-Base interactions energy: -102.409 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.986 local terms energy: -159.120998 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -21.510 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -303.678679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678679 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.201 local terms energy: -146.601526 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -213.073750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.073750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.073750 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -48.939 Base-Backbone interact. energy: -1.018 local terms energy: -133.269846 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 3.657 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -183.629028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.629028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.629028 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.003 local terms energy: -121.520330 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.398 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -665.472999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.472999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.472999 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -172.815 Base-Backbone interact. energy: -1.593 local terms energy: -227.073394 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -52.971 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -648.344185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.344185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.344185 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -196.409 Base-Backbone interact. energy: -1.873 local terms energy: -229.618291 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -61.867 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -610.651260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.651260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651260 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -167.769 Base-Backbone interact. energy: 1.199 local terms energy: -211.985904 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -53.178 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -567.087599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087599 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.866 local terms energy: -210.540514 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -412.788056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.788056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.788056 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.635 local terms energy: -171.118944 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -452.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188319 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.663 local terms energy: -203.068265 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -29.949 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -313.924948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.924948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924948 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.180 local terms energy: -158.146294 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -290.702754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.702754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.702754 (E_RNA) where: Base-Base interactions energy: -143.595 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.102 local terms energy: -147.209742 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -190.173532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.173532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.173532 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.189 local terms energy: -129.212044 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -180.770851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770851 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -53.201 Base-Backbone interact. energy: -0.974 local terms energy: -114.749314 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -650.964210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.964210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.964210 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -183.891 Base-Backbone interact. energy: -1.082 local terms energy: -210.655386 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -670.219721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.219721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.219721 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -204.293 Base-Backbone interact. energy: -0.121 local terms energy: -238.251308 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -618.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.956555 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.803 local terms energy: -224.087965 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -50.465 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -551.042182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042182 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -131.943 Base-Backbone interact. energy: -1.525 local terms energy: -215.402376 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -44.179 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -394.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.366145 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -95.735 Base-Backbone interact. energy: 0.634 local terms energy: -172.227283 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -422.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.571698 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -131.020 Base-Backbone interact. energy: -0.899 local terms energy: -175.635562 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -354.171440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.171440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.171440 (E_RNA) where: Base-Base interactions energy: -193.194 where: short stacking energy: -94.466 Base-Backbone interact. energy: -2.390 local terms energy: -158.587267 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -297.168674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168674 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.322 local terms energy: -132.616045 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -193.721701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.721701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.721701 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.888 local terms energy: -118.382163 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: 0.102 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -195.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.139831 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -58.720 Base-Backbone interact. energy: -1.555 local terms energy: -130.916237 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.830 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -639.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.239448 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.971 local terms energy: -222.861587 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -662.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.292310 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -193.658 Base-Backbone interact. energy: -0.916 local terms energy: -231.946074 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -639.677185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.677185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.677185 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.728 local terms energy: -226.589515 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -572.712021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712021 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -171.398 Base-Backbone interact. energy: -2.490 local terms energy: -203.189097 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -429.264913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.264913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.264913 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -106.505 Base-Backbone interact. energy: -1.480 local terms energy: -176.768611 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -26.870 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -364.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027030 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -103.792 Base-Backbone interact. energy: -1.159 local terms energy: -173.578305 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -346.168030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.168030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168030 (E_RNA) where: Base-Base interactions energy: -194.386 where: short stacking energy: -78.356 Base-Backbone interact. energy: 2.226 local terms energy: -154.008211 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -298.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.468246 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -69.782 Base-Backbone interact. energy: 2.710 local terms energy: -163.493334 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -8.805 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -238.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.450402 (E_RNA) where: Base-Base interactions energy: -107.712 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.786 local terms energy: -129.951807 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -185.747268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.747268 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -35.010 Base-Backbone interact. energy: -0.061 local terms energy: -122.070566 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 12.629 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -685.614539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.614539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.614539 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -205.006 Base-Backbone interact. energy: -0.684 local terms energy: -251.410589 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -72.119 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -609.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765757 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -175.832 Base-Backbone interact. energy: -1.455 local terms energy: -204.477170 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -630.737160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737160 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -187.651 Base-Backbone interact. energy: -3.153 local terms energy: -210.602220 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -573.586007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586007 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -171.288 Base-Backbone interact. energy: 1.049 local terms energy: -205.731809 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -371.172013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172013 (E_RNA) where: Base-Base interactions energy: -201.555 where: short stacking energy: -86.451 Base-Backbone interact. energy: -3.606 local terms energy: -166.011064 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -9.108 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -392.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531171 (E_RNA) where: Base-Base interactions energy: -225.781 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.638 local terms energy: -166.112709 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -313.992156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992156 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.964 local terms energy: -140.241782 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -292.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.016625 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -86.274 Base-Backbone interact. energy: 0.618 local terms energy: -135.003060 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -185.931660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.931660 (E_RNA) where: Base-Base interactions energy: -61.943 where: short stacking energy: -38.364 Base-Backbone interact. energy: -1.055 local terms energy: -122.933303 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: 5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -181.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.213738 (E_RNA) where: Base-Base interactions energy: -67.756 where: short stacking energy: -61.188 Base-Backbone interact. energy: -1.939 local terms energy: -111.518257 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: 7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -685.657070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.657070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.657070 (E_RNA) where: Base-Base interactions energy: -449.981 where: short stacking energy: -213.806 Base-Backbone interact. energy: -2.015 local terms energy: -233.661146 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -66.013 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -653.383643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.383643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.383643 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -192.089 Base-Backbone interact. energy: -0.658 local terms energy: -218.055246 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -612.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650542 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -171.765 Base-Backbone interact. energy: -1.579 local terms energy: -212.085997 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -548.820692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820692 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -156.054 Base-Backbone interact. energy: -1.825 local terms energy: -197.037748 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -368.834517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.834517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.834517 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.529 local terms energy: -176.195894 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -351.264071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.264071 (E_RNA) where: Base-Base interactions energy: -179.599 where: short stacking energy: -100.989 Base-Backbone interact. energy: -1.497 local terms energy: -170.168025 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -18.099 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -363.134260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.134260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.134260 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -85.772 Base-Backbone interact. energy: 0.273 local terms energy: -165.998309 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -25.243 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -328.613414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.613414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.613414 (E_RNA) where: Base-Base interactions energy: -174.042 where: short stacking energy: -91.007 Base-Backbone interact. energy: -1.103 local terms energy: -153.468803 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -205.832609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.832609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.832609 (E_RNA) where: Base-Base interactions energy: -93.711 where: short stacking energy: -72.021 Base-Backbone interact. energy: 0.718 local terms energy: -112.840029 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: 9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -186.724106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.724106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.724106 (E_RNA) where: Base-Base interactions energy: -52.373 where: short stacking energy: -44.437 Base-Backbone interact. energy: 2.603 local terms energy: -136.953761 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: 1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -687.385100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.385100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.385100 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -228.729 Base-Backbone interact. energy: -0.257 local terms energy: -243.731473 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -620.941691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941691 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -178.140 Base-Backbone interact. energy: -1.586 local terms energy: -225.140445 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -53.269 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -600.940158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.940158 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.963 local terms energy: -204.564184 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -43.135 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -554.129345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129345 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.838 local terms energy: -209.118359 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -372.037372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.037372 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.166 local terms energy: -161.694561 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -336.614185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.614185 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -102.567 Base-Backbone interact. energy: 1.001 local terms energy: -160.270567 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -325.811113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.811113 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -94.449 Base-Backbone interact. energy: 0.158 local terms energy: -150.465912 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -360.084201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.084201 (E_RNA) where: Base-Base interactions energy: -196.934 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.457 local terms energy: -162.693252 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -9.521 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -188.637302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.637302 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.728 local terms energy: -116.294809 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: 7.016 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -182.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.121369 (E_RNA) where: Base-Base interactions energy: -75.709 where: short stacking energy: -39.125 Base-Backbone interact. energy: -0.951 local terms energy: -105.461412 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 17.120 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -671.789208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.789208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.789208 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -212.842 Base-Backbone interact. energy: -0.804 local terms energy: -238.548591 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -65.404 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -646.300600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.300600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.300600 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -183.329 Base-Backbone interact. energy: -1.944 local terms energy: -220.832587 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -571.684252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684252 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -179.311 Base-Backbone interact. energy: -0.092 local terms energy: -207.538896 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -538.409822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409822 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.062 local terms energy: -203.430961 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -374.256392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.256392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.256392 (E_RNA) where: Base-Base interactions energy: -214.067 where: short stacking energy: -117.534 Base-Backbone interact. energy: 0.581 local terms energy: -160.770555 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -311.215096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.215096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.215096 (E_RNA) where: Base-Base interactions energy: -155.450 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.404 local terms energy: -155.360908 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -35.991 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -311.817044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.817044 (E_RNA) where: Base-Base interactions energy: -150.775 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.766 local terms energy: -160.275561 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -320.741572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741572 (E_RNA) where: Base-Base interactions energy: -178.911 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.546 local terms energy: -141.284506 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -192.136404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.136404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136404 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -42.288 Base-Backbone interact. energy: 0.309 local terms energy: -144.053687 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -27.872 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -193.353688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.353688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.353688 (E_RNA) where: Base-Base interactions energy: -67.848 where: short stacking energy: -52.710 Base-Backbone interact. energy: 0.506 local terms energy: -126.011355 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -679.127916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.127916 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -196.788 Base-Backbone interact. energy: -2.661 local terms energy: -230.165858 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -59.885 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -655.227094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.227094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.227094 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -201.975 Base-Backbone interact. energy: -0.774 local terms energy: -236.705088 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.629170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629170 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -168.388 Base-Backbone interact. energy: -1.589 local terms energy: -211.994545 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -45.474 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -550.267973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.267973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267973 (E_RNA) where: Base-Base interactions energy: -346.578 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.532 local terms energy: -203.158268 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.221 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -390.731978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.731978 (E_RNA) where: Base-Base interactions energy: -219.088 where: short stacking energy: -118.475 Base-Backbone interact. energy: 0.296 local terms energy: -171.939672 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -16.853 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -303.170924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.170924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.170924 (E_RNA) where: Base-Base interactions energy: -134.487 where: short stacking energy: -82.907 Base-Backbone interact. energy: 2.813 local terms energy: -171.496260 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -314.570994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.570994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.570994 (E_RNA) where: Base-Base interactions energy: -165.710 where: short stacking energy: -93.110 Base-Backbone interact. energy: -2.044 local terms energy: -146.816624 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -292.201320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.201320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.201320 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.110 local terms energy: -158.367746 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -201.805605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.805605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.805605 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.611 local terms energy: -125.923213 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: 6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -192.361715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.361715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.361715 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.751 local terms energy: -140.913669 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -8.159 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -705.203617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.203617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.203617 (E_RNA) where: Base-Base interactions energy: -462.982 where: short stacking energy: -210.527 Base-Backbone interact. energy: -1.409 local terms energy: -240.812506 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -662.518222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.518222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.518222 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -201.844 Base-Backbone interact. energy: -0.176 local terms energy: -240.096228 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -65.553 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -564.959743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959743 (E_RNA) where: Base-Base interactions energy: -356.210 where: short stacking energy: -156.209 Base-Backbone interact. energy: -2.247 local terms energy: -206.503083 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -578.257146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257146 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.861 local terms energy: -204.464883 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -387.459759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.459759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.459759 (E_RNA) where: Base-Base interactions energy: -206.625 where: short stacking energy: -118.542 Base-Backbone interact. energy: -1.088 local terms energy: -179.746364 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -25.273 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -314.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014684 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -86.219 Base-Backbone interact. energy: 2.127 local terms energy: -169.056763 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -236.117999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.117999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117999 (E_RNA) where: Base-Base interactions energy: -84.571 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.931 local terms energy: -150.615982 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -292.920497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920497 (E_RNA) where: Base-Base interactions energy: -144.968 where: short stacking energy: -88.903 Base-Backbone interact. energy: 0.763 local terms energy: -148.715769 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -204.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.232515 (E_RNA) where: Base-Base interactions energy: -82.635 where: short stacking energy: -58.681 Base-Backbone interact. energy: -1.547 local terms energy: -120.050398 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: 6.071 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -182.659899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.659899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.659899 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -44.164 Base-Backbone interact. energy: -0.302 local terms energy: -133.265452 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.518 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -699.234899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.234899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.234899 (E_RNA) where: Base-Base interactions energy: -459.164 where: short stacking energy: -206.348 Base-Backbone interact. energy: -1.501 local terms energy: -238.570092 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -645.515567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.515567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.515567 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -202.713 Base-Backbone interact. energy: -0.589 local terms energy: -238.064916 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.033412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033412 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -163.181 Base-Backbone interact. energy: 2.812 local terms energy: -204.213414 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -52.965 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -506.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577041 (E_RNA) where: Base-Base interactions energy: -308.665 where: short stacking energy: -140.834 Base-Backbone interact. energy: -1.487 local terms energy: -196.424627 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -37.360 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -408.204906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.204906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.204906 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -124.819 Base-Backbone interact. energy: -1.581 local terms energy: -188.873129 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -383.919862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.919862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919862 (E_RNA) where: Base-Base interactions energy: -230.673 where: short stacking energy: -102.051 Base-Backbone interact. energy: -1.423 local terms energy: -151.824154 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -17.727 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -298.518747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.518747 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.659 local terms energy: -156.730030 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -213.273522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.273522 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -63.516 Base-Backbone interact. energy: -0.479 local terms energy: -127.275330 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -187.159199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.159199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.159199 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -53.051 Base-Backbone interact. energy: 0.210 local terms energy: -131.713304 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -171.039761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.039761 (E_RNA) where: Base-Base interactions energy: -59.403 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.340 local terms energy: -111.296488 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: 10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -689.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.139393 (E_RNA) where: Base-Base interactions energy: -460.218 where: short stacking energy: -205.012 Base-Backbone interact. energy: -0.468 local terms energy: -228.452975 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -644.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.986046 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -185.086 Base-Backbone interact. energy: 1.621 local terms energy: -218.548481 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -602.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789592 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -172.351 Base-Backbone interact. energy: 1.464 local terms energy: -231.876332 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -55.903 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -502.793066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.793066 (E_RNA) where: Base-Base interactions energy: -319.777 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.607 local terms energy: -182.408906 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -440.447775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.447775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447775 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.265 local terms energy: -186.721276 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -396.388590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.388590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.388590 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -117.445 Base-Backbone interact. energy: -1.117 local terms energy: -161.355993 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -318.735368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.735368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.735368 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -95.246 Base-Backbone interact. energy: 2.018 local terms energy: -152.173107 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -209.972745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.972745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.972745 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -60.332 Base-Backbone interact. energy: -0.496 local terms energy: -136.823646 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: 11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -210.400893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.400893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400893 (E_RNA) where: Base-Base interactions energy: -75.348 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.380 local terms energy: -134.672214 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -214.620913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.620913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.620913 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -39.631 Base-Backbone interact. energy: -1.246 local terms energy: -129.041235 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: 4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -687.954359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.954359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.954359 (E_RNA) where: Base-Base interactions energy: -455.032 where: short stacking energy: -205.208 Base-Backbone interact. energy: -1.348 local terms energy: -231.574260 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -59.860 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -674.320171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.320171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.320171 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -201.613 Base-Backbone interact. energy: -1.120 local terms energy: -242.300700 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -624.457929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.457929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.457929 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.830 local terms energy: -221.156655 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -498.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.727302 (E_RNA) where: Base-Base interactions energy: -292.761 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.197 local terms energy: -205.769253 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -446.971181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.971181 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.445 local terms energy: -188.565191 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -458.897563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.897563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897563 (E_RNA) where: Base-Base interactions energy: -294.962 where: short stacking energy: -130.993 Base-Backbone interact. energy: 1.536 local terms energy: -165.471372 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -307.444496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444496 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -87.916 Base-Backbone interact. energy: 0.381 local terms energy: -154.681109 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -200.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.164596 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -64.527 Base-Backbone interact. energy: -1.041 local terms energy: -123.190139 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: 3.724 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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -214.536017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.536017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536017 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -44.422 Base-Backbone interact. energy: -0.253 local terms energy: -128.125489 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -190.725995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.725995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.725995 (E_RNA) where: Base-Base interactions energy: -68.669 where: short stacking energy: -50.803 Base-Backbone interact. energy: 0.611 local terms energy: -122.668471 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -15.526 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -689.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.270067 (E_RNA) where: Base-Base interactions energy: -462.686 where: short stacking energy: -204.202 Base-Backbone interact. energy: 1.723 local terms energy: -228.306298 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -63.056 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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -650.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.894197 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.897 local terms energy: -228.281720 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -625.549365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.549365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549365 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -183.065 Base-Backbone interact. energy: -1.084 local terms energy: -226.583785 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -518.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163502 (E_RNA) where: Base-Base interactions energy: -319.562 where: short stacking energy: -151.100 Base-Backbone interact. energy: -1.109 local terms energy: -197.492802 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -41.685 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -453.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.851887 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.519 local terms energy: -184.180404 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -429.718088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.718088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.718088 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.604 local terms energy: -186.832756 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -293.908513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.908513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.908513 (E_RNA) where: Base-Base interactions energy: -137.644 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.286 local terms energy: -155.979459 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -227.197695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.197695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.197695 (E_RNA) where: Base-Base interactions energy: -78.545 where: short stacking energy: -63.565 Base-Backbone interact. energy: 0.621 local terms energy: -149.273624 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -212.409811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.409811 (E_RNA) where: Base-Base interactions energy: -62.965 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.047 local terms energy: -149.397761 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -8.396 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -175.611373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.611373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.611373 (E_RNA) where: Base-Base interactions energy: -65.668 where: short stacking energy: -42.682 Base-Backbone interact. energy: 0.174 local terms energy: -110.117734 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: 17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -684.143224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.143224 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.550 local terms energy: -231.942790 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -60.170 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: 52 Temperature: 0.950000 Total energy: -673.170296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.170296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.170296 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -208.711 Base-Backbone interact. energy: -0.838 local terms energy: -228.229623 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -646.239642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.239642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.239642 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -187.837 Base-Backbone interact. energy: -0.252 local terms energy: -214.591092 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -54.318 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -513.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424659 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.593 local terms energy: -187.269572 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -495.831424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831424 (E_RNA) where: Base-Base interactions energy: -311.475 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.406 local terms energy: -183.950239 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -397.763250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.763250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.763250 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -115.999 Base-Backbone interact. energy: -1.220 local terms energy: -138.882824 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -302.533561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.533561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.533561 (E_RNA) where: Base-Base interactions energy: -148.074 where: short stacking energy: -84.171 Base-Backbone interact. energy: -3.264 local terms energy: -151.196075 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -17.069 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -231.487028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.487028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.487028 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.647 local terms energy: -148.536649 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -191.865421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.865421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.865421 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -48.787 Base-Backbone interact. energy: 0.442 local terms energy: -122.730282 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -188.072309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.072309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.072309 (E_RNA) where: Base-Base interactions energy: -59.962 where: short stacking energy: -56.669 Base-Backbone interact. energy: -1.313 local terms energy: -126.797255 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -676.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.682369 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.906 local terms energy: -225.045669 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -665.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048903 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -215.940 Base-Backbone interact. energy: 0.095 local terms energy: -235.381287 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -63.630 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -635.618505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.618505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.618505 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -169.921 Base-Backbone interact. energy: -1.204 local terms energy: -222.324603 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -54.696 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -515.282839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.282839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282839 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -143.449 Base-Backbone interact. energy: 1.406 local terms energy: -197.569800 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -463.729698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.729698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729698 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -129.747 Base-Backbone interact. energy: -1.053 local terms energy: -198.358451 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -28.220 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -422.368925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.368925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.368925 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -120.983 Base-Backbone interact. energy: 0.931 local terms energy: -171.148081 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -342.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.429842 (E_RNA) where: Base-Base interactions energy: -178.888 where: short stacking energy: -86.621 Base-Backbone interact. energy: -2.146 local terms energy: -161.396228 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -209.965950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.965950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.965950 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -67.108 Base-Backbone interact. energy: 1.418 local terms energy: -135.638145 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -184.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.688469 (E_RNA) where: Base-Base interactions energy: -59.749 where: short stacking energy: -44.234 Base-Backbone interact. energy: -1.421 local terms energy: -123.518400 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: 14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -174.273671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.273671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273671 (E_RNA) where: Base-Base interactions energy: -56.534 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.584 local terms energy: -117.155346 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -665.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.453096 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.822 local terms energy: -244.273174 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -668.477464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.477464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.477464 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -187.039 Base-Backbone interact. energy: -0.605 local terms energy: -227.020842 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -59.314 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -631.068728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.068728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.068728 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -178.615 Base-Backbone interact. energy: 0.200 local terms energy: -215.924248 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -54.281 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -571.104524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104524 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -152.947 Base-Backbone interact. energy: -1.154 local terms energy: -207.960970 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -438.627293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627293 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.497 local terms energy: -188.899125 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -457.572785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.572785 (E_RNA) where: Base-Base interactions energy: -258.825 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.601 local terms energy: -198.146338 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -356.234672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.234672 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.674 local terms energy: -162.715414 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -20.909 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -193.294911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.294911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.294911 (E_RNA) where: Base-Base interactions energy: -70.125 where: short stacking energy: -44.121 Base-Backbone interact. energy: 2.970 local terms energy: -126.140360 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: 8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -206.390784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.390784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.390784 (E_RNA) where: Base-Base interactions energy: -73.576 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.149 local terms energy: -132.666381 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -190.311002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.311002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311002 (E_RNA) where: Base-Base interactions energy: -61.750 where: short stacking energy: -60.123 Base-Backbone interact. energy: 3.246 local terms energy: -131.807748 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -0.152 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: 55 Temperature: 0.900000 Total energy: -684.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.314820 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -202.343 Base-Backbone interact. energy: -1.884 local terms energy: -234.369548 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -59.692 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -668.822395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.822395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.822395 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -183.677 Base-Backbone interact. energy: 0.568 local terms energy: -239.503259 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -617.946848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.946848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.946848 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.772 local terms energy: -226.800487 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -579.039594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.039594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039594 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.242 local terms energy: -205.235857 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -468.985726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985726 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.943 local terms energy: -177.289388 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -382.544612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.544612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544612 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -98.570 Base-Backbone interact. energy: 0.782 local terms energy: -152.381712 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -378.359721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359721 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.617 local terms energy: -154.149442 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -222.712472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.712472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.712472 (E_RNA) where: Base-Base interactions energy: -88.738 where: short stacking energy: -81.370 Base-Backbone interact. energy: 1.216 local terms energy: -135.191127 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -217.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.464223 (E_RNA) where: Base-Base interactions energy: -99.796 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.275 local terms energy: -117.392964 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: 10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -191.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.618490 (E_RNA) where: Base-Base interactions energy: -61.821 where: short stacking energy: -52.336 Base-Backbone interact. energy: -0.535 local terms energy: -129.262587 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -682.623928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.623928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.623928 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.176 local terms energy: -229.343878 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -676.049760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.049760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.049760 (E_RNA) where: Base-Base interactions energy: -453.491 where: short stacking energy: -196.881 Base-Backbone interact. energy: -2.292 local terms energy: -220.267151 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -631.861826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.861826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.861826 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -168.029 Base-Backbone interact. energy: -1.594 local terms energy: -227.470769 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -545.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192776 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -157.785 Base-Backbone interact. energy: 0.779 local terms energy: -196.004335 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -40.648 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -435.166604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.166604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.166604 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -124.217 Base-Backbone interact. energy: -1.129 local terms energy: -185.864174 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -417.187905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.187905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.187905 (E_RNA) where: Base-Base interactions energy: -251.611 where: short stacking energy: -118.612 Base-Backbone interact. energy: -1.192 local terms energy: -164.384977 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -27.779 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -403.552726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.552726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.552726 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -118.193 Base-Backbone interact. energy: -1.088 local terms energy: -159.482253 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.635 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -218.369963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.369963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.369963 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -61.575 Base-Backbone interact. energy: -1.372 local terms energy: -139.165612 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -199.514687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.514687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.514687 (E_RNA) where: Base-Base interactions energy: -59.245 where: short stacking energy: -58.301 Base-Backbone interact. energy: -0.482 local terms energy: -139.787508 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -192.472389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.472389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.472389 (E_RNA) where: Base-Base interactions energy: -83.388 where: short stacking energy: -50.359 Base-Backbone interact. energy: -1.354 local terms energy: -107.730461 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: 6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -671.750779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.750779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.750779 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -195.309 Base-Backbone interact. energy: 0.476 local terms energy: -234.980825 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -685.606863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.606863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.606863 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -199.588 Base-Backbone interact. energy: -0.837 local terms energy: -219.331881 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -58.648 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -635.685063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.685063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.685063 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -183.724 Base-Backbone interact. energy: -0.179 local terms energy: -227.283774 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -50.130 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -476.300329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.300329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300329 (E_RNA) where: Base-Base interactions energy: -282.308 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.973 local terms energy: -193.018617 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -508.453380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.453380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453380 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -145.542 Base-Backbone interact. energy: -1.541 local terms energy: -192.917171 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -33.480 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -454.040281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.040281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040281 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -128.892 Base-Backbone interact. energy: 4.147 local terms energy: -194.143339 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -23.348 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -384.780681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.780681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780681 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.262 local terms energy: -157.698589 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -221.939253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.939253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.939253 (E_RNA) where: Base-Base interactions energy: -92.229 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.602 local terms energy: -129.107906 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -215.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.814553 (E_RNA) where: Base-Base interactions energy: -91.913 where: short stacking energy: -78.033 Base-Backbone interact. energy: 0.108 local terms energy: -124.009405 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.859 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -191.855498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.855498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.855498 (E_RNA) where: Base-Base interactions energy: -70.452 where: short stacking energy: -39.481 Base-Backbone interact. energy: 1.940 local terms energy: -123.343385 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 7.518 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -683.446801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.446801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.446801 (E_RNA) where: Base-Base interactions energy: -464.794 where: short stacking energy: -192.602 Base-Backbone interact. energy: -2.485 local terms energy: -216.167653 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -642.500105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.500105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.500105 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -179.439 Base-Backbone interact. energy: 0.042 local terms energy: -235.788909 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -624.449750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.449750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.449750 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.339 local terms energy: -233.356286 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -475.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687375 (E_RNA) where: Base-Base interactions energy: -279.868 where: short stacking energy: -125.354 Base-Backbone interact. energy: -1.286 local terms energy: -194.533571 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -425.701279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.701279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.701279 (E_RNA) where: Base-Base interactions energy: -269.349 where: short stacking energy: -146.697 Base-Backbone interact. energy: -1.887 local terms energy: -154.465328 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -25.980 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -422.051626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.051626 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -116.805 Base-Backbone interact. energy: 0.717 local terms energy: -166.961583 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -394.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.561508 (E_RNA) where: Base-Base interactions energy: -232.453 where: short stacking energy: -93.283 Base-Backbone interact. energy: -1.770 local terms energy: -160.338703 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -215.351532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351532 (E_RNA) where: Base-Base interactions energy: -86.438 where: short stacking energy: -79.234 Base-Backbone interact. energy: 0.173 local terms energy: -129.086055 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -11.913 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -215.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020641 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -49.552 Base-Backbone interact. energy: -0.701 local terms energy: -133.581331 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: 7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -171.270334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.270334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.270334 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.491 local terms energy: -115.410576 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: 10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -695.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.784387 (E_RNA) where: Base-Base interactions energy: -469.945 where: short stacking energy: -197.629 Base-Backbone interact. energy: 2.369 local terms energy: -228.207804 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -61.252 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -628.408350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.408350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.408350 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.389 local terms energy: -210.620996 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -614.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.583207 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -175.357 Base-Backbone interact. energy: 0.881 local terms energy: -224.817442 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -54.199 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -489.669970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.669970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669970 (E_RNA) where: Base-Base interactions energy: -297.010 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.543 local terms energy: -192.117254 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -25.702 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -515.064950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.064950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064950 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.645 local terms energy: -178.085414 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -418.254890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254890 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.509 local terms energy: -182.619824 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -386.917846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.917846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.917846 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -93.245 Base-Backbone interact. energy: -2.839 local terms energy: -167.409073 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -200.399688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.399688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.399688 (E_RNA) where: Base-Base interactions energy: -62.631 where: short stacking energy: -56.287 Base-Backbone interact. energy: 0.968 local terms energy: -138.736367 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -188.390522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.390522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.390522 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -56.626 Base-Backbone interact. energy: 1.410 local terms energy: -122.715403 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -1.792 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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -189.946159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946159 (E_RNA) where: Base-Base interactions energy: -63.979 where: short stacking energy: -42.735 Base-Backbone interact. energy: 2.871 local terms energy: -128.837963 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: 7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -690.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.460224 (E_RNA) where: Base-Base interactions energy: -457.170 where: short stacking energy: -201.213 Base-Backbone interact. energy: -2.083 local terms energy: -231.206607 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -657.488680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.488680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488680 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -188.041 Base-Backbone interact. energy: -2.324 local terms energy: -240.219973 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -59.139 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -633.963144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.963144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.963144 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -182.639 Base-Backbone interact. energy: -0.084 local terms energy: -223.581326 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -498.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081480 (E_RNA) where: Base-Base interactions energy: -308.571 where: short stacking energy: -151.334 Base-Backbone interact. energy: -2.046 local terms energy: -187.464532 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -40.230 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -498.339393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.339393 (E_RNA) where: Base-Base interactions energy: -299.816 where: short stacking energy: -132.908 Base-Backbone interact. energy: -1.156 local terms energy: -197.367737 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -422.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.574027 (E_RNA) where: Base-Base interactions energy: -253.829 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.692 local terms energy: -168.053010 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -398.979659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.979659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.979659 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -103.087 Base-Backbone interact. energy: 3.834 local terms energy: -162.119610 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -247.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.144972 (E_RNA) where: Base-Base interactions energy: -102.303 where: short stacking energy: -79.014 Base-Backbone interact. energy: -1.979 local terms energy: -142.862571 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -9.004 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: 60 Temperature: 1.300000 Total energy: -207.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.402968 (E_RNA) where: Base-Base interactions energy: -85.054 where: short stacking energy: -57.826 Base-Backbone interact. energy: 0.794 local terms energy: -123.142928 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -189.008163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.008163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.008163 (E_RNA) where: Base-Base interactions energy: -75.124 where: short stacking energy: -51.737 Base-Backbone interact. energy: -0.661 local terms energy: -113.223118 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -22.064 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: 61 Temperature: 0.900000 Total energy: -715.997420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.997420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.997420 (E_RNA) where: Base-Base interactions energy: -477.201 where: short stacking energy: -210.487 Base-Backbone interact. energy: -1.604 local terms energy: -237.192550 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -65.903 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -652.466047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.466047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.466047 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -193.299 Base-Backbone interact. energy: -3.510 local terms energy: -227.320874 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -61.037 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: 61 Temperature: 1.000000 Total energy: -630.823840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.823840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.823840 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.325 local terms energy: -230.891203 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -493.435277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.435277 (E_RNA) where: Base-Base interactions energy: -326.794 where: short stacking energy: -132.796 Base-Backbone interact. energy: 0.745 local terms energy: -167.386451 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -25.561 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -462.177333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.177333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.177333 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -133.854 Base-Backbone interact. energy: 2.560 local terms energy: -177.052677 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -420.111182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111182 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -121.852 Base-Backbone interact. energy: -1.399 local terms energy: -155.961771 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -23.603 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -361.334574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.334574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.334574 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -93.122 Base-Backbone interact. energy: 0.348 local terms energy: -161.810965 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -204.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.661843 (E_RNA) where: Base-Base interactions energy: -79.589 where: short stacking energy: -67.448 Base-Backbone interact. energy: 0.386 local terms energy: -125.458640 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -199.528022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.528022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.528022 (E_RNA) where: Base-Base interactions energy: -57.720 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.677 local terms energy: -141.131010 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: 5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -188.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429768 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.799 local terms energy: -119.965345 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -689.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.154333 (E_RNA) where: Base-Base interactions energy: -473.669 where: short stacking energy: -195.012 Base-Backbone interact. energy: 0.153 local terms energy: -215.638041 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -648.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.708063 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -175.921 Base-Backbone interact. energy: 0.328 local terms energy: -229.529268 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -49.814 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -635.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.454917 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -176.564 Base-Backbone interact. energy: 2.073 local terms energy: -217.744863 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -48.800 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -481.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840582 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -135.458 Base-Backbone interact. energy: -1.008 local terms energy: -185.685887 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -486.514529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.514529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514529 (E_RNA) where: Base-Base interactions energy: -296.336 where: short stacking energy: -127.108 Base-Backbone interact. energy: -1.094 local terms energy: -189.084603 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -31.190 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -418.237716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.237716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237716 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -112.881 Base-Backbone interact. energy: 0.443 local terms energy: -169.350224 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -19.429 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -356.637301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637301 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.020 local terms energy: -146.568009 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -206.003292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.003292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.003292 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.299 local terms energy: -127.984381 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -258.624255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.624255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.624255 (E_RNA) where: Base-Base interactions energy: -110.522 where: short stacking energy: -68.315 Base-Backbone interact. energy: 6.668 local terms energy: -154.770938 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -189.105745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.105745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.105745 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -46.886 Base-Backbone interact. energy: -0.186 local terms energy: -119.449214 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: 8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -706.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.851372 (E_RNA) where: Base-Base interactions energy: -470.183 where: short stacking energy: -200.658 Base-Backbone interact. energy: -1.758 local terms energy: -234.910098 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -652.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.375974 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -198.858 Base-Backbone interact. energy: -2.032 local terms energy: -224.823053 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -61.105 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: 63 Temperature: 1.000000 Total energy: -630.525412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.525412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.525412 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -186.610 Base-Backbone interact. energy: -0.252 local terms energy: -225.650729 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -525.295963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295963 (E_RNA) where: Base-Base interactions energy: -338.967 where: short stacking energy: -140.869 Base-Backbone interact. energy: -1.061 local terms energy: -185.268260 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -506.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379540 (E_RNA) where: Base-Base interactions energy: -319.196 where: short stacking energy: -144.163 Base-Backbone interact. energy: -1.977 local terms energy: -185.206790 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -407.087863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.087863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.087863 (E_RNA) where: Base-Base interactions energy: -216.605 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.470 local terms energy: -190.012790 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -361.686238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.686238 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.105 local terms energy: -175.149670 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -21.543 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -251.554845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.554845 (E_RNA) where: Base-Base interactions energy: -114.073 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.090 local terms energy: -137.391330 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: 2.084 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -202.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.466697 (E_RNA) where: Base-Base interactions energy: -79.409 where: short stacking energy: -60.617 Base-Backbone interact. energy: 1.924 local terms energy: -124.981690 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: 5.374 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -177.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.589597 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -32.283 Base-Backbone interact. energy: 0.194 local terms energy: -125.800833 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 3.300 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -695.974533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.974533 (E_RNA) where: Base-Base interactions energy: -446.918 where: short stacking energy: -206.704 Base-Backbone interact. energy: -1.167 local terms energy: -247.889153 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -659.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.365166 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -200.195 Base-Backbone interact. energy: -1.365 local terms energy: -241.479830 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -624.114826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.114826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.114826 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.940 local terms energy: -216.714992 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -49.849 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -534.964664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.964664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964664 (E_RNA) where: Base-Base interactions energy: -344.973 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.211 local terms energy: -189.780514 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -495.660813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660813 (E_RNA) where: Base-Base interactions energy: -311.525 where: short stacking energy: -137.372 Base-Backbone interact. energy: 0.920 local terms energy: -185.055263 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -38.271 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463305 (E_RNA) where: Base-Base interactions energy: -222.566 where: short stacking energy: -111.903 Base-Backbone interact. energy: -2.776 local terms energy: -175.121866 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -427.234458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.234458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.234458 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -110.429 Base-Backbone interact. energy: -2.333 local terms energy: -158.789683 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -293.983304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983304 (E_RNA) where: Base-Base interactions energy: -143.009 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.708 local terms energy: -150.265520 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -214.726509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726509 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -63.982 Base-Backbone interact. energy: 0.465 local terms energy: -128.188489 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.283 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -168.458734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.458734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.458734 (E_RNA) where: Base-Base interactions energy: -28.431 where: short stacking energy: -28.431 Base-Backbone interact. energy: -1.314 local terms energy: -138.713746 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: 17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -704.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.066250 (E_RNA) where: Base-Base interactions energy: -460.180 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.200 local terms energy: -243.686706 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -657.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.115998 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -189.527 Base-Backbone interact. energy: -1.097 local terms energy: -230.518273 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -608.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533756 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -167.300 Base-Backbone interact. energy: 0.820 local terms energy: -232.010341 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -576.932717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932717 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -152.955 Base-Backbone interact. energy: -1.434 local terms energy: -206.783585 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -39.751 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -486.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695438 (E_RNA) where: Base-Base interactions energy: -283.739 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.111 local terms energy: -202.845573 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -34.425 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -435.489008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.489008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.489008 (E_RNA) where: Base-Base interactions energy: -257.586 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.925 local terms energy: -176.977697 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -23.109 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -392.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.094312 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.627 local terms energy: -163.293107 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -222.012632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.012632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.012632 (E_RNA) where: Base-Base interactions energy: -87.427 where: short stacking energy: -62.829 Base-Backbone interact. energy: -0.565 local terms energy: -134.021392 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: 4.804 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -259.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.478301 (E_RNA) where: Base-Base interactions energy: -119.481 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.600 local terms energy: -139.397196 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -11.128 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -182.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.901732 (E_RNA) where: Base-Base interactions energy: -53.498 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.220 local terms energy: -129.182880 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -18.959 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -689.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.509991 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -200.706 Base-Backbone interact. energy: -1.951 local terms energy: -228.978405 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -63.588 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -663.351943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.351943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.351943 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -209.028 Base-Backbone interact. energy: -0.999 local terms energy: -237.309946 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -601.905074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905074 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.305 local terms energy: -215.861877 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.653431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653431 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.083 local terms energy: -184.011866 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -485.283721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283721 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.293 local terms energy: -191.039788 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -27.453 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -503.732180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.732180 (E_RNA) where: Base-Base interactions energy: -310.990 where: short stacking energy: -151.614 Base-Backbone interact. energy: -1.290 local terms energy: -191.452669 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -404.679973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.679973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.679973 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.595 local terms energy: -175.533275 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -24.869 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -258.738725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.738725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.738725 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.913 local terms energy: -132.881499 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -207.948414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.948414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.948414 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.270 local terms energy: -135.933783 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -5.027 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -241.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.260823 (E_RNA) where: Base-Base interactions energy: -111.036 where: short stacking energy: -47.570 Base-Backbone interact. energy: 0.689 local terms energy: -130.913449 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: 13.314 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -696.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.425254 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -204.738 Base-Backbone interact. energy: -0.700 local terms energy: -232.671564 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -676.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.679204 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -200.256 Base-Backbone interact. energy: -0.983 local terms energy: -229.691376 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -56.564 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: 67 Temperature: 1.000000 Total energy: -605.638002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.638002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.638002 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -151.091 Base-Backbone interact. energy: -1.612 local terms energy: -221.672221 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -29.847 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -532.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.506718 (E_RNA) where: Base-Base interactions energy: -336.424 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.897 local terms energy: -196.979737 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -506.375679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375679 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.947 local terms energy: -174.418963 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -411.975829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.975829 (E_RNA) where: Base-Base interactions energy: -242.590 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.166 local terms energy: -169.219829 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -425.143233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.143233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.143233 (E_RNA) where: Base-Base interactions energy: -241.985 where: short stacking energy: -120.106 Base-Backbone interact. energy: -1.161 local terms energy: -181.997993 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -28.247 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -243.721724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.721724 (E_RNA) where: Base-Base interactions energy: -118.995 where: short stacking energy: -68.548 Base-Backbone interact. energy: -4.380 local terms energy: -120.346525 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: 8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -216.541699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.541699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.541699 (E_RNA) where: Base-Base interactions energy: -88.328 where: short stacking energy: -66.426 Base-Backbone interact. energy: 0.563 local terms energy: -128.777332 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -187.485378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.485378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.485378 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -38.806 Base-Backbone interact. energy: 4.310 local terms energy: -119.110052 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -698.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.157131 (E_RNA) where: Base-Base interactions energy: -466.525 where: short stacking energy: -197.950 Base-Backbone interact. energy: -1.668 local terms energy: -229.964212 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -59.098 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -692.270883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.270883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.270883 (E_RNA) where: Base-Base interactions energy: -456.914 where: short stacking energy: -177.270 Base-Backbone interact. energy: -2.072 local terms energy: -233.285448 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -58.660 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -604.160723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160723 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -167.005 Base-Backbone interact. energy: 1.132 local terms energy: -229.737980 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -529.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179533 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.251 local terms energy: -210.425659 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -436.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.573830 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.792 local terms energy: -181.883662 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -461.264564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264564 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.504 local terms energy: -183.695946 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -27.650 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -383.336636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336636 (E_RNA) where: Base-Base interactions energy: -227.829 where: short stacking energy: -103.075 Base-Backbone interact. energy: -1.496 local terms energy: -154.011550 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -15.918 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -221.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.034019 (E_RNA) where: Base-Base interactions energy: -78.716 where: short stacking energy: -56.216 Base-Backbone interact. energy: -2.676 local terms energy: -139.642475 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: 9.321 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -202.634353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.634353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.634353 (E_RNA) where: Base-Base interactions energy: -68.805 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.264 local terms energy: -133.565263 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -197.167184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.167184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.167184 (E_RNA) where: Base-Base interactions energy: -59.730 where: short stacking energy: -54.600 Base-Backbone interact. energy: 0.247 local terms energy: -137.684511 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -692.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916201 (E_RNA) where: Base-Base interactions energy: -461.282 where: short stacking energy: -188.407 Base-Backbone interact. energy: 4.276 local terms energy: -235.909911 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -690.295359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.295359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.295359 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -196.748 Base-Backbone interact. energy: -0.802 local terms energy: -239.997431 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -59.836 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -620.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.856393 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.992 local terms energy: -211.830443 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -524.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.753874 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -144.319 Base-Backbone interact. energy: -1.303 local terms energy: -205.796048 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -436.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.162033 (E_RNA) where: Base-Base interactions energy: -276.815 where: short stacking energy: -117.290 Base-Backbone interact. energy: -2.837 local terms energy: -156.509998 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -13.505 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -403.606399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606399 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -107.318 Base-Backbone interact. energy: -2.062 local terms energy: -156.946611 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -390.289037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.289037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.289037 (E_RNA) where: Base-Base interactions energy: -226.605 where: short stacking energy: -105.373 Base-Backbone interact. energy: -1.396 local terms energy: -162.287870 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -25.882 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -217.948755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.948755 (E_RNA) where: Base-Base interactions energy: -74.531 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.780 local terms energy: -142.637160 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -28.370 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -222.508713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.508713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.508713 (E_RNA) where: Base-Base interactions energy: -92.030 where: short stacking energy: -60.754 Base-Backbone interact. energy: 0.914 local terms energy: -131.393457 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -17.875 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -172.422850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.422850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.422850 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -32.212 Base-Backbone interact. energy: -2.113 local terms energy: -123.692325 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 8.259 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -684.031966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.031966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.031966 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -203.986 Base-Backbone interact. energy: -0.705 local terms energy: -238.162639 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -657.204452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.204452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.204452 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -193.654 Base-Backbone interact. energy: -1.865 local terms energy: -212.914887 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -56.428 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -616.048201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048201 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -181.196 Base-Backbone interact. energy: 1.526 local terms energy: -191.807592 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -45.361 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -553.047220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047220 (E_RNA) where: Base-Base interactions energy: -338.353 where: short stacking energy: -159.638 Base-Backbone interact. energy: -2.256 local terms energy: -212.437774 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -53.468 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -446.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.519989 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -116.943 Base-Backbone interact. energy: -1.009 local terms energy: -182.637425 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -24.479 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -401.779367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779367 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -109.696 Base-Backbone interact. energy: -2.856 local terms energy: -174.726504 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -19.441 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -387.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.664019 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.546 local terms energy: -171.819401 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -30.113 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -212.166085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.166085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.166085 (E_RNA) where: Base-Base interactions energy: -73.027 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.979 local terms energy: -138.160717 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -26.637 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -198.085022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.085022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.085022 (E_RNA) where: Base-Base interactions energy: -65.618 where: short stacking energy: -56.260 Base-Backbone interact. energy: 1.319 local terms energy: -133.786528 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.873 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -199.054443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.054443 (E_RNA) where: Base-Base interactions energy: -83.553 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.570 local terms energy: -114.931914 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -1.496 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -680.448232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.448232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448232 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -204.161 Base-Backbone interact. energy: -1.562 local terms energy: -231.903156 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -62.624 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -657.932249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.932249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.932249 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -182.663 Base-Backbone interact. energy: -1.528 local terms energy: -222.208342 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -631.768292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.768292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.768292 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -186.156 Base-Backbone interact. energy: -1.484 local terms energy: -226.099940 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -537.149123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149123 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -171.686 Base-Backbone interact. energy: 0.726 local terms energy: -190.225322 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -23.450 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -401.921739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.921739 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.446 local terms energy: -173.144465 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -388.048406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.048406 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -105.971 Base-Backbone interact. energy: 0.193 local terms energy: -169.337899 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -362.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.169061 (E_RNA) where: Base-Base interactions energy: -209.443 where: short stacking energy: -105.677 Base-Backbone interact. energy: -1.518 local terms energy: -151.207942 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -209.088910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088910 (E_RNA) where: Base-Base interactions energy: -66.805 where: short stacking energy: -55.801 Base-Backbone interact. energy: -1.413 local terms energy: -140.871311 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -23.269 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: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -188.643812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.643812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643812 (E_RNA) where: Base-Base interactions energy: -57.376 where: short stacking energy: -49.207 Base-Backbone interact. energy: -1.340 local terms energy: -129.927610 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -190.181313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.181313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.181313 (E_RNA) where: Base-Base interactions energy: -62.702 where: short stacking energy: -44.313 Base-Backbone interact. energy: 1.524 local terms energy: -129.003637 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: 10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -676.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.739475 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.701 local terms energy: -232.584429 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -650.963228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.963228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.963228 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -188.618 Base-Backbone interact. energy: 0.414 local terms energy: -220.726192 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -607.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.329690 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.301 local terms energy: -210.445219 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -51.882 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -574.661221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661221 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -156.886 Base-Backbone interact. energy: 1.709 local terms energy: -211.297746 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -39.945 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -451.095965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.095965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.095965 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -135.726 Base-Backbone interact. energy: 0.533 local terms energy: -193.684673 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -421.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.459268 (E_RNA) where: Base-Base interactions energy: -249.801 where: short stacking energy: -96.561 Base-Backbone interact. energy: -1.090 local terms energy: -170.568927 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -21.495 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -428.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.181993 (E_RNA) where: Base-Base interactions energy: -272.580 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.736 local terms energy: -154.865960 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -210.875426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875426 (E_RNA) where: Base-Base interactions energy: -83.673 where: short stacking energy: -58.293 Base-Backbone interact. energy: 4.630 local terms energy: -131.832287 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: 10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -205.242432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.242432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.242432 (E_RNA) where: Base-Base interactions energy: -78.107 where: short stacking energy: -56.372 Base-Backbone interact. energy: -2.924 local terms energy: -124.211078 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: 3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -188.342977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.342977 (E_RNA) where: Base-Base interactions energy: -68.446 where: short stacking energy: -59.723 Base-Backbone interact. energy: 1.228 local terms energy: -121.125493 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -678.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.798972 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -178.399 Base-Backbone interact. energy: -0.652 local terms energy: -229.432869 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -653.280547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.280547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.280547 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -200.956 Base-Backbone interact. energy: -0.216 local terms energy: -232.891909 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -60.558 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -658.971951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.971951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.971951 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -185.343 Base-Backbone interact. energy: 0.530 local terms energy: -234.977184 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -562.811306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811306 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -155.659 Base-Backbone interact. energy: -3.002 local terms energy: -202.699616 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -36.899 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -445.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.246353 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.862 local terms energy: -173.829567 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -26.994 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -391.635074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635074 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.663 local terms energy: -163.874328 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -422.003095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.003095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003095 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.825 local terms energy: -158.122201 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -216.270939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.270939 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -66.922 Base-Backbone interact. energy: -2.914 local terms energy: -135.623901 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -184.446593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.446593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.446593 (E_RNA) where: Base-Base interactions energy: -57.138 where: short stacking energy: -48.677 Base-Backbone interact. energy: -1.534 local terms energy: -125.774557 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: 13.223 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -184.409099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.409099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.409099 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -41.768 Base-Backbone interact. energy: 0.036 local terms energy: -138.198322 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -671.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.421891 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -185.632 Base-Backbone interact. energy: -1.849 local terms energy: -226.888244 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -52.829 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -634.427606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.427606 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -186.478 Base-Backbone interact. energy: -3.297 local terms energy: -227.924438 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -686.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.076800 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -182.038 Base-Backbone interact. energy: -1.936 local terms energy: -238.863151 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -587.782178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782178 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -178.894 Base-Backbone interact. energy: -1.641 local terms energy: -207.649626 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -45.763 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -452.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.410404 (E_RNA) where: Base-Base interactions energy: -271.796 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.823 local terms energy: -179.791763 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -443.677692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.677692 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.984 local terms energy: -184.055596 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -22.387 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -425.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.524160 (E_RNA) where: Base-Base interactions energy: -261.249 where: short stacking energy: -122.603 Base-Backbone interact. energy: 6.187 local terms energy: -170.462407 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -202.856035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.856035 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -50.845 Base-Backbone interact. energy: 0.035 local terms energy: -140.585841 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -199.644634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.644634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.644634 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.924 local terms energy: -127.158251 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -189.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.720164 (E_RNA) where: Base-Base interactions energy: -62.960 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.363 local terms energy: -126.397037 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -26.746 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -704.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.376694 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.402 local terms energy: -241.138117 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -695.178829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.178829 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -199.849 Base-Backbone interact. energy: 0.105 local terms energy: -221.534791 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -620.062589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.062589 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -184.684 Base-Backbone interact. energy: -1.205 local terms energy: -222.601392 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -493.969728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.969728 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.058 local terms energy: -194.836364 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -538.451666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.451666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451666 (E_RNA) where: Base-Base interactions energy: -357.415 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.523 local terms energy: -180.514278 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -431.498136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.498136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.498136 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.144 local terms energy: -180.659281 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -391.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717456 (E_RNA) where: Base-Base interactions energy: -238.476 where: short stacking energy: -106.616 Base-Backbone interact. energy: 0.560 local terms energy: -153.800524 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -13.845 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -220.401264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.401264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.401264 (E_RNA) where: Base-Base interactions energy: -77.678 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.425 local terms energy: -142.297980 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -200.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349449 (E_RNA) where: Base-Base interactions energy: -80.168 where: short stacking energy: -47.807 Base-Backbone interact. energy: -1.635 local terms energy: -118.546580 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: 15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -193.628357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.628357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.628357 (E_RNA) where: Base-Base interactions energy: -75.025 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.542 local terms energy: -118.060638 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -717.154394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.154394 (E_RNA) where: Base-Base interactions energy: -475.655 where: short stacking energy: -197.730 Base-Backbone interact. energy: -2.308 local terms energy: -239.191218 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -61.861 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -676.283323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.283323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.283323 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -185.990 Base-Backbone interact. energy: -2.996 local terms energy: -234.717649 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -629.817533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.817533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.817533 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.292 local terms energy: -219.766357 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -56.801 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -493.076700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.076700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.076700 (E_RNA) where: Base-Base interactions energy: -288.615 where: short stacking energy: -125.543 Base-Backbone interact. energy: -2.734 local terms energy: -201.727739 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -512.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.993092 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -131.850 Base-Backbone interact. energy: 3.559 local terms energy: -204.724908 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -33.806 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -448.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.449187 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -100.865 Base-Backbone interact. energy: 1.554 local terms energy: -199.315772 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -24.763 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -371.625470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625470 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -94.882 Base-Backbone interact. energy: -1.190 local terms energy: -140.308332 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -210.473768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.473768 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -60.051 Base-Backbone interact. energy: -1.075 local terms energy: -146.493445 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -209.183270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.183270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183270 (E_RNA) where: Base-Base interactions energy: -80.179 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.752 local terms energy: -128.251801 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: 7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -182.380231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.380231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.380231 (E_RNA) where: Base-Base interactions energy: -64.801 where: short stacking energy: -48.543 Base-Backbone interact. energy: 0.145 local terms energy: -117.724330 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 7.637 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -713.517805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.517805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.517805 (E_RNA) where: Base-Base interactions energy: -465.178 where: short stacking energy: -200.778 Base-Backbone interact. energy: -2.926 local terms energy: -245.414152 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -670.860265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.860265 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -191.848 Base-Backbone interact. energy: -2.427 local terms energy: -226.089508 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -57.349 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -647.340901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.340901 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -181.592 Base-Backbone interact. energy: 3.654 local terms energy: -232.230025 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -547.152876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152876 (E_RNA) where: Base-Base interactions energy: -330.657 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.935 local terms energy: -215.561565 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -491.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.616067 (E_RNA) where: Base-Base interactions energy: -307.741 where: short stacking energy: -129.707 Base-Backbone interact. energy: -1.269 local terms energy: -182.605811 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -449.211625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.211625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.211625 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -110.498 Base-Backbone interact. energy: 4.486 local terms energy: -174.209729 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -402.549472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.549472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.549472 (E_RNA) where: Base-Base interactions energy: -248.455 where: short stacking energy: -107.643 Base-Backbone interact. energy: -0.621 local terms energy: -153.473699 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -213.170844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.170844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.170844 (E_RNA) where: Base-Base interactions energy: -79.194 where: short stacking energy: -72.887 Base-Backbone interact. energy: 0.216 local terms energy: -134.192947 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -214.703873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.703873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.703873 (E_RNA) where: Base-Base interactions energy: -74.001 where: short stacking energy: -62.344 Base-Backbone interact. energy: 0.735 local terms energy: -141.437618 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -197.768377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.768377 (E_RNA) where: Base-Base interactions energy: -82.953 where: short stacking energy: -47.077 Base-Backbone interact. energy: 3.306 local terms energy: -118.121462 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -719.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.982515 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -203.717 Base-Backbone interact. energy: 1.597 local terms energy: -248.694499 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -670.947930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.947930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.947930 (E_RNA) where: Base-Base interactions energy: -454.951 where: short stacking energy: -183.145 Base-Backbone interact. energy: -0.975 local terms energy: -215.021142 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -640.268972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.268972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.268972 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -179.779 Base-Backbone interact. energy: -0.625 local terms energy: -222.733812 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -573.443795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443795 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.172 local terms energy: -205.301903 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -471.580956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580956 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -130.657 Base-Backbone interact. energy: -1.061 local terms energy: -170.324839 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -454.591176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.591176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.591176 (E_RNA) where: Base-Base interactions energy: -277.340 where: short stacking energy: -107.020 Base-Backbone interact. energy: -1.271 local terms energy: -175.980448 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -19.242 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -415.322880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.322880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.322880 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.879 local terms energy: -165.361710 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -209.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280596 (E_RNA) where: Base-Base interactions energy: -78.321 where: short stacking energy: -70.687 Base-Backbone interact. energy: -1.018 local terms energy: -129.941362 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -4.041 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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -200.032936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.032936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.032936 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.556 local terms energy: -128.822558 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -185.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.288614 (E_RNA) where: Base-Base interactions energy: -53.666 where: short stacking energy: -45.365 Base-Backbone interact. energy: -1.567 local terms energy: -130.055641 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -697.326135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.326135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.326135 (E_RNA) where: Base-Base interactions energy: -468.457 where: short stacking energy: -213.340 Base-Backbone interact. energy: -2.888 local terms energy: -225.981287 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -649.922252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.922252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.922252 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -187.476 Base-Backbone interact. energy: 0.231 local terms energy: -229.208758 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -53.374 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -632.249108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.249108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.249108 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -165.729 Base-Backbone interact. energy: -1.530 local terms energy: -223.085223 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -55.420 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -508.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552637 (E_RNA) where: Base-Base interactions energy: -316.387 where: short stacking energy: -130.743 Base-Backbone interact. energy: 1.149 local terms energy: -193.314951 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.977508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977508 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -145.307 Base-Backbone interact. energy: -2.769 local terms energy: -198.179253 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -396.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.593250 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -96.565 Base-Backbone interact. energy: 2.152 local terms energy: -177.740106 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -348.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594007 (E_RNA) where: Base-Base interactions energy: -188.874 where: short stacking energy: -102.559 Base-Backbone interact. energy: 3.220 local terms energy: -162.940263 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -263.902085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.902085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.902085 (E_RNA) where: Base-Base interactions energy: -128.764 where: short stacking energy: -70.250 Base-Backbone interact. energy: 1.499 local terms energy: -136.637741 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -211.787229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787229 (E_RNA) where: Base-Base interactions energy: -75.326 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.500 local terms energy: -135.960604 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -183.535688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.535688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.535688 (E_RNA) where: Base-Base interactions energy: -64.155 where: short stacking energy: -55.620 Base-Backbone interact. energy: -1.642 local terms energy: -117.739576 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.331 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -711.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.104827 (E_RNA) where: Base-Base interactions energy: -464.345 where: short stacking energy: -194.098 Base-Backbone interact. energy: -2.401 local terms energy: -244.358343 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -65.707 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -655.497309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.497309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.497309 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -198.256 Base-Backbone interact. energy: -0.856 local terms energy: -231.063855 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -661.655263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.655263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.655263 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -182.603 Base-Backbone interact. energy: -1.838 local terms energy: -224.866699 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -545.957441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957441 (E_RNA) where: Base-Base interactions energy: -337.688 where: short stacking energy: -156.808 Base-Backbone interact. energy: -2.150 local terms energy: -206.119680 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -533.690596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690596 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -142.037 Base-Backbone interact. energy: 0.148 local terms energy: -208.030114 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -420.722252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.722252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.722252 (E_RNA) where: Base-Base interactions energy: -263.750 where: short stacking energy: -121.510 Base-Backbone interact. energy: 1.925 local terms energy: -158.897458 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -30.071 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -320.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511809 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.696 local terms energy: -137.989997 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -14.629 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -225.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.214401 (E_RNA) where: Base-Base interactions energy: -93.592 where: short stacking energy: -71.927 Base-Backbone interact. energy: 2.084 local terms energy: -133.706237 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -16.798 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -191.752021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.752021 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.481 local terms energy: -130.264071 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.306 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -197.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.817147 (E_RNA) where: Base-Base interactions energy: -64.745 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.268 local terms energy: -132.804259 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: 5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -725.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.413567 (E_RNA) where: Base-Base interactions energy: -487.201 where: short stacking energy: -203.160 Base-Backbone interact. energy: -0.903 local terms energy: -237.309755 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -66.905 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -655.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.399982 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -186.259 Base-Backbone interact. energy: 4.766 local terms energy: -236.255348 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -627.868199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.868199 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -175.417 Base-Backbone interact. energy: -1.923 local terms energy: -214.755703 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -58.131 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -528.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.006189 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.352 local terms energy: -199.460011 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -514.374244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374244 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.532 local terms energy: -202.825581 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -427.781887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.781887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781887 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.389 local terms energy: -163.079391 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -25.231 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -315.775070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775070 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -79.031 Base-Backbone interact. energy: -2.719 local terms energy: -156.908992 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -222.011331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.011331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011331 (E_RNA) where: Base-Base interactions energy: -105.109 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.465 local terms energy: -116.437266 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -15.160 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -190.985796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985796 (E_RNA) where: Base-Base interactions energy: -56.423 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.875 local terms energy: -133.688171 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: 2.008 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -197.643894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.643894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.643894 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.184 local terms energy: -122.319137 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: 1.738 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -717.271717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.271717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.271717 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -198.003 Base-Backbone interact. energy: -1.120 local terms energy: -269.276730 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -72.850 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -653.258952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.258952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.258952 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -202.974 Base-Backbone interact. energy: -0.421 local terms energy: -232.712164 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -642.908666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.908666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.908666 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.605 local terms energy: -225.210961 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -504.264659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.264659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.264659 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -136.763 Base-Backbone interact. energy: 1.661 local terms energy: -199.499718 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -448.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.837365 (E_RNA) where: Base-Base interactions energy: -286.093 where: short stacking energy: -123.856 Base-Backbone interact. energy: -1.124 local terms energy: -161.620260 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -495.865563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.865563 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.213 local terms energy: -185.132384 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -35.838 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -365.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.174811 (E_RNA) where: Base-Base interactions energy: -213.348 where: short stacking energy: -108.596 Base-Backbone interact. energy: 0.329 local terms energy: -152.155690 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -226.244682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.244682 (E_RNA) where: Base-Base interactions energy: -79.536 where: short stacking energy: -48.381 Base-Backbone interact. energy: 0.247 local terms energy: -146.956038 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -210.614654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.614654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.614654 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -55.752 Base-Backbone interact. energy: -1.211 local terms energy: -133.190737 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -181.103857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.103857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.103857 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.377 local terms energy: -123.223850 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -718.317748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.317748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.317748 (E_RNA) where: Base-Base interactions energy: -473.151 where: short stacking energy: -205.393 Base-Backbone interact. energy: -0.668 local terms energy: -244.498120 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -65.383 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -656.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.631838 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -180.001 Base-Backbone interact. energy: -1.103 local terms energy: -235.081835 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -640.066508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.066508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.066508 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -162.482 Base-Backbone interact. energy: 3.130 local terms energy: -207.923080 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -471.754369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754369 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.644 local terms energy: -196.223478 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -30.150 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -486.710226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710226 (E_RNA) where: Base-Base interactions energy: -302.846 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.968 local terms energy: -182.896222 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -480.006113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.006113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006113 (E_RNA) where: Base-Base interactions energy: -297.578 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.403 local terms energy: -182.025398 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -33.347 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -379.656858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.656858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.656858 (E_RNA) where: Base-Base interactions energy: -219.575 where: short stacking energy: -109.322 Base-Backbone interact. energy: -1.319 local terms energy: -158.763614 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -24.007 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -232.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.783940 (E_RNA) where: Base-Base interactions energy: -80.355 where: short stacking energy: -70.014 Base-Backbone interact. energy: -1.581 local terms energy: -150.847858 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -219.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670187 (E_RNA) where: Base-Base interactions energy: -74.205 where: short stacking energy: -66.241 Base-Backbone interact. energy: 0.134 local terms energy: -145.599284 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -185.353889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.353889 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -42.086 Base-Backbone interact. energy: -1.243 local terms energy: -139.656545 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: 3.534 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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -715.763738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.763738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.763738 (E_RNA) where: Base-Base interactions energy: -462.273 where: short stacking energy: -191.833 Base-Backbone interact. energy: -2.639 local terms energy: -250.851315 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -658.601863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.601863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.601863 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -196.654 Base-Backbone interact. energy: -0.401 local terms energy: -214.692419 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -648.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.645256 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -170.084 Base-Backbone interact. energy: 4.298 local terms energy: -228.239736 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -508.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067767 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.430 local terms energy: -199.566587 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -466.811685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811685 (E_RNA) where: Base-Base interactions energy: -283.699 where: short stacking energy: -115.117 Base-Backbone interact. energy: -1.586 local terms energy: -181.526588 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -484.035336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035336 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.233 local terms energy: -175.879663 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -33.691 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -368.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455442 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.557 local terms energy: -163.091681 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -227.847110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847110 (E_RNA) where: Base-Base interactions energy: -106.753 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.024 local terms energy: -121.070510 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -202.731830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.731830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731830 (E_RNA) where: Base-Base interactions energy: -81.948 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.928 local terms energy: -119.856396 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: 5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -185.832948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.832948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.832948 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -44.523 Base-Backbone interact. energy: -1.790 local terms energy: -114.272744 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -705.227942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.227942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227942 (E_RNA) where: Base-Base interactions energy: -471.167 where: short stacking energy: -205.191 Base-Backbone interact. energy: -0.834 local terms energy: -233.226271 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -64.443 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -662.785753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.785753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.785753 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.206 local terms energy: -220.733101 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -630.850665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.850665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.850665 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -173.670 Base-Backbone interact. energy: -1.084 local terms energy: -211.899976 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -506.665123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665123 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -137.535 Base-Backbone interact. energy: 0.101 local terms energy: -187.384514 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -527.380963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.380963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.380963 (E_RNA) where: Base-Base interactions energy: -337.842 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.838 local terms energy: -188.700611 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -493.793880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.793880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793880 (E_RNA) where: Base-Base interactions energy: -319.023 where: short stacking energy: -151.247 Base-Backbone interact. energy: -1.990 local terms energy: -172.780939 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -28.782 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -369.322801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.322801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.322801 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -112.544 Base-Backbone interact. energy: 0.199 local terms energy: -169.185794 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -281.856845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.856845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856845 (E_RNA) where: Base-Base interactions energy: -138.998 where: short stacking energy: -70.865 Base-Backbone interact. energy: 0.434 local terms energy: -143.292146 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -3.645 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -185.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.213051 (E_RNA) where: Base-Base interactions energy: -58.200 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.961 local terms energy: -126.051899 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -202.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502144 (E_RNA) where: Base-Base interactions energy: -76.495 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.577 local terms energy: -125.430229 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -719.386819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.386819 (E_RNA) where: Base-Base interactions energy: -485.161 where: short stacking energy: -218.897 Base-Backbone interact. energy: -1.888 local terms energy: -232.337645 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -663.842440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.842440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.842440 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -190.809 Base-Backbone interact. energy: -1.288 local terms energy: -229.864705 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -640.040431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.040431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.040431 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -192.880 Base-Backbone interact. energy: -2.240 local terms energy: -195.979103 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -523.883689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883689 (E_RNA) where: Base-Base interactions energy: -328.994 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.033 local terms energy: -194.856094 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -456.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499040 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -128.397 Base-Backbone interact. energy: -3.642 local terms energy: -181.677876 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -458.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.744648 (E_RNA) where: Base-Base interactions energy: -274.157 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.205 local terms energy: -184.382512 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -337.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.026497 (E_RNA) where: Base-Base interactions energy: -182.102 where: short stacking energy: -71.421 Base-Backbone interact. energy: -0.866 local terms energy: -154.058580 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -250.136005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.136005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.136005 (E_RNA) where: Base-Base interactions energy: -110.819 where: short stacking energy: -58.396 Base-Backbone interact. energy: 0.480 local terms energy: -139.797038 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -213.717405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.717405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.717405 (E_RNA) where: Base-Base interactions energy: -77.707 where: short stacking energy: -58.946 Base-Backbone interact. energy: -2.034 local terms energy: -133.976536 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -14.892 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -198.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.576018 (E_RNA) where: Base-Base interactions energy: -76.834 where: short stacking energy: -51.184 Base-Backbone interact. energy: 3.107 local terms energy: -124.849163 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -24.448 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -720.454593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.454593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.454593 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -208.602 Base-Backbone interact. energy: -2.050 local terms energy: -250.099005 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -69.024 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -664.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.888861 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -169.064 Base-Backbone interact. energy: -1.210 local terms energy: -218.992988 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -653.803467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.803467 (E_RNA) where: Base-Base interactions energy: -446.944 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.346 local terms energy: -206.513329 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -54.136 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -504.868130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868130 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.717 local terms energy: -198.818771 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -36.935 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -446.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396567 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -118.453 Base-Backbone interact. energy: 1.757 local terms energy: -177.280715 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -22.015 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -445.266469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266469 (E_RNA) where: Base-Base interactions energy: -257.593 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.243 local terms energy: -186.430627 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -318.239633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.239633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.239633 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.094 local terms energy: -163.315783 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -250.598497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.598497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.598497 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.845 local terms energy: -145.275503 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -211.305238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.305238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.305238 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -59.537 Base-Backbone interact. energy: -1.627 local terms energy: -138.450471 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: 5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -175.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.162410 (E_RNA) where: Base-Base interactions energy: -54.081 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.487 local terms energy: -120.594439 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -25.634 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -702.786531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.786531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.786531 (E_RNA) where: Base-Base interactions energy: -460.624 where: short stacking energy: -194.389 Base-Backbone interact. energy: -2.362 local terms energy: -239.800746 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -673.717612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.717612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.717612 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.274 local terms energy: -246.274798 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -654.162911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.162911 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -177.013 Base-Backbone interact. energy: 0.404 local terms energy: -210.258360 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -537.782036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782036 (E_RNA) where: Base-Base interactions energy: -324.748 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.498 local terms energy: -212.535723 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -446.149937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.149937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.149937 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -114.688 Base-Backbone interact. energy: -3.237 local terms energy: -183.200816 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -399.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050004 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -112.962 Base-Backbone interact. energy: -1.027 local terms energy: -158.972297 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -273.723599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.723599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.723599 (E_RNA) where: Base-Base interactions energy: -128.410 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.540 local terms energy: -144.773974 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -13.067 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -273.491490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.491490 (E_RNA) where: Base-Base interactions energy: -115.675 where: short stacking energy: -64.226 Base-Backbone interact. energy: -0.841 local terms energy: -156.975891 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -8.929 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -204.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.341658 (E_RNA) where: Base-Base interactions energy: -72.220 where: short stacking energy: -59.484 Base-Backbone interact. energy: -1.801 local terms energy: -130.320331 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -11.994 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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -196.998961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.998961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.998961 (E_RNA) where: Base-Base interactions energy: -61.445 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.987 local terms energy: -134.566544 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -705.227582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.227582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227582 (E_RNA) where: Base-Base interactions energy: -460.415 where: short stacking energy: -191.861 Base-Backbone interact. energy: -0.953 local terms energy: -243.858902 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -676.926431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.926431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.926431 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -185.999 Base-Backbone interact. energy: -1.850 local terms energy: -238.854791 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -64.355 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -662.877332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.877332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.877332 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.126 local terms energy: -221.901472 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -532.258724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.258724 (E_RNA) where: Base-Base interactions energy: -337.012 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.554 local terms energy: -195.801399 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.074 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -455.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027495 (E_RNA) where: Base-Base interactions energy: -273.972 where: short stacking energy: -117.674 Base-Backbone interact. energy: -1.715 local terms energy: -179.340721 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -439.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.443364 (E_RNA) where: Base-Base interactions energy: -266.352 where: short stacking energy: -127.129 Base-Backbone interact. energy: 2.278 local terms energy: -175.369507 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -294.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.437025 (E_RNA) where: Base-Base interactions energy: -133.410 where: short stacking energy: -73.539 Base-Backbone interact. energy: -2.016 local terms energy: -159.010926 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -31.973 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -300.383766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.383766 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -91.872 Base-Backbone interact. energy: 1.223 local terms energy: -158.045423 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -209.975091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975091 (E_RNA) where: Base-Base interactions energy: -73.388 where: short stacking energy: -65.371 Base-Backbone interact. energy: 2.181 local terms energy: -138.767680 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -200.624889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.624889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624889 (E_RNA) where: Base-Base interactions energy: -79.217 where: short stacking energy: -40.176 Base-Backbone interact. energy: -1.367 local terms energy: -120.040953 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: 10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -705.384896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.384896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.384896 (E_RNA) where: Base-Base interactions energy: -467.031 where: short stacking energy: -209.214 Base-Backbone interact. energy: -0.307 local terms energy: -238.046125 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -62.435 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -690.192196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.192196 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -204.897 Base-Backbone interact. energy: 0.526 local terms energy: -223.113168 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -667.229378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.229378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.229378 (E_RNA) where: Base-Base interactions energy: -456.093 where: short stacking energy: -193.102 Base-Backbone interact. energy: 1.811 local terms energy: -212.947380 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -532.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257124 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -143.842 Base-Backbone interact. energy: -1.128 local terms energy: -209.065705 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -35.801 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -493.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.339661 (E_RNA) where: Base-Base interactions energy: -305.703 where: short stacking energy: -123.798 Base-Backbone interact. energy: -1.607 local terms energy: -186.029608 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -423.825383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.825383 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.180 local terms energy: -160.159391 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.095 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -311.260460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.260460 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -86.931 Base-Backbone interact. energy: -1.262 local terms energy: -149.049261 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -292.649408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.649408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.649408 (E_RNA) where: Base-Base interactions energy: -143.925 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.657 local terms energy: -148.067835 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.964 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -207.534987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.534987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.534987 (E_RNA) where: Base-Base interactions energy: -90.445 where: short stacking energy: -76.709 Base-Backbone interact. energy: -1.850 local terms energy: -115.239155 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -8.551 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: 90 Temperature: 1.350000 Total energy: -189.785361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.785361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.785361 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -44.128 Base-Backbone interact. energy: -1.444 local terms energy: -117.355123 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -721.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.465415 (E_RNA) where: Base-Base interactions energy: -482.103 where: short stacking energy: -204.426 Base-Backbone interact. energy: -1.860 local terms energy: -237.502615 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -680.753921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.753921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753921 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -195.326 Base-Backbone interact. energy: -1.782 local terms energy: -236.008258 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -62.567 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -601.959264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959264 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -162.589 Base-Backbone interact. energy: -1.216 local terms energy: -221.894719 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -52.985 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -517.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309222 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.877 local terms energy: -192.254697 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -42.186 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -525.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751102 (E_RNA) where: Base-Base interactions energy: -325.669 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.704 local terms energy: -199.378284 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -43.123 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -426.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.253083 (E_RNA) where: Base-Base interactions energy: -250.104 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.440 local terms energy: -175.708946 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -315.246267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.246267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.246267 (E_RNA) where: Base-Base interactions energy: -152.014 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.505 local terms energy: -162.726922 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -268.449160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.449160 (E_RNA) where: Base-Base interactions energy: -112.656 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.727 local terms energy: -155.066601 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -10.350 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -194.656137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.656137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.656137 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -64.199 Base-Backbone interact. energy: 0.845 local terms energy: -130.884775 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -208.213823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.213823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.213823 (E_RNA) where: Base-Base interactions energy: -67.306 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.557 local terms energy: -140.351144 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -18.469 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -712.457598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.457598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.457598 (E_RNA) where: Base-Base interactions energy: -484.223 where: short stacking energy: -214.227 Base-Backbone interact. energy: -1.390 local terms energy: -226.844744 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -60.192 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -678.578627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.578627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.578627 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.954 local terms energy: -227.251695 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -582.996937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996937 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -172.072 Base-Backbone interact. energy: -1.137 local terms energy: -213.183038 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -543.407603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.407603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.407603 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -149.448 Base-Backbone interact. energy: -1.298 local terms energy: -193.482231 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -495.095939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095939 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.537 local terms energy: -186.588697 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -26.509 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -457.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.609906 (E_RNA) where: Base-Base interactions energy: -273.931 where: short stacking energy: -119.165 Base-Backbone interact. energy: -1.932 local terms energy: -181.746574 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -29.984 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -288.333066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333066 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -74.853 Base-Backbone interact. energy: -1.427 local terms energy: -143.112544 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -5.989 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -286.603538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.603538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.603538 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.665 local terms energy: -161.962317 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -9.985 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -193.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.232642 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.492 local terms energy: -115.234343 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: 8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -177.819706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.819706 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -44.976 Base-Backbone interact. energy: -0.908 local terms energy: -118.575425 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: 5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -723.228775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.228775 (E_RNA) where: Base-Base interactions energy: -476.116 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.844 local terms energy: -246.268824 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -672.899850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.899850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.899850 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -192.054 Base-Backbone interact. energy: 0.760 local terms energy: -222.843520 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -62.432 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.107443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107443 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.762 local terms energy: -226.910284 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -530.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745079 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -133.610 Base-Backbone interact. energy: -1.648 local terms energy: -199.930827 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -37.831 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -495.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115898 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -129.701 Base-Backbone interact. energy: -1.402 local terms energy: -197.690401 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -41.048 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: 93 Temperature: 1.150000 Total energy: -426.803730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.803730 (E_RNA) where: Base-Base interactions energy: -250.437 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.007 local terms energy: -176.359468 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.948 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -314.814223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.814223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.814223 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -82.378 Base-Backbone interact. energy: -1.084 local terms energy: -148.595160 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -301.066429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.066429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.066429 (E_RNA) where: Base-Base interactions energy: -132.416 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.961 local terms energy: -167.689508 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -19.204 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -243.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.588249 (E_RNA) where: Base-Base interactions energy: -109.270 where: short stacking energy: -67.301 Base-Backbone interact. energy: 4.959 local terms energy: -139.276417 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.164 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -180.560301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.560301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.560301 (E_RNA) where: Base-Base interactions energy: -53.014 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.847 local terms energy: -126.698600 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -723.161342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.161342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.161342 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -199.213 Base-Backbone interact. energy: 0.000 local terms energy: -258.291233 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -663.715622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.715622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.715622 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -182.481 Base-Backbone interact. energy: 2.357 local terms energy: -245.929246 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -591.448172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448172 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -171.286 Base-Backbone interact. energy: 1.682 local terms energy: -211.494322 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -59.313 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -590.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757212 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.241 local terms energy: -192.867394 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -495.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898292 (E_RNA) where: Base-Base interactions energy: -303.985 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.202 local terms energy: -191.710732 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -430.118050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.118050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.118050 (E_RNA) where: Base-Base interactions energy: -258.012 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.910 local terms energy: -171.196269 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -29.231 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -318.618341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.618341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.618341 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -78.724 Base-Backbone interact. energy: -1.086 local terms energy: -146.273919 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -314.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.591352 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -90.662 Base-Backbone interact. energy: 0.824 local terms energy: -153.738425 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -22.728 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -256.503413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.503413 (E_RNA) where: Base-Base interactions energy: -125.088 where: short stacking energy: -83.718 Base-Backbone interact. energy: -2.573 local terms energy: -128.842268 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -0.626 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -202.746541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.746541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.746541 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -51.160 Base-Backbone interact. energy: 0.889 local terms energy: -131.783703 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -703.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.982181 (E_RNA) where: Base-Base interactions energy: -463.249 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.105 local terms energy: -240.628889 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -672.560239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.560239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.560239 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -188.074 Base-Backbone interact. energy: 0.401 local terms energy: -240.931812 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -62.610 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -630.522231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.522231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.522231 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -185.359 Base-Backbone interact. energy: -1.253 local terms energy: -211.029550 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -592.810713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810713 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.971 local terms energy: -188.168031 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -504.313620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313620 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -136.053 Base-Backbone interact. energy: -1.056 local terms energy: -191.136977 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -36.838 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: 95 Temperature: 1.150000 Total energy: -405.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.510875 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.945 local terms energy: -157.206496 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -295.273918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.273918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.273918 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -86.424 Base-Backbone interact. energy: 0.112 local terms energy: -147.106108 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -288.656596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.656596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.656596 (E_RNA) where: Base-Base interactions energy: -129.790 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.970 local terms energy: -157.896520 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -242.919388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.919388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919388 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -59.965 Base-Backbone interact. energy: -1.266 local terms energy: -129.754669 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -174.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.936693 (E_RNA) where: Base-Base interactions energy: -43.880 where: short stacking energy: -35.997 Base-Backbone interact. energy: -0.983 local terms energy: -130.074051 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -710.345072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.345072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.345072 (E_RNA) where: Base-Base interactions energy: -467.798 where: short stacking energy: -213.250 Base-Backbone interact. energy: -2.121 local terms energy: -240.426232 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -64.763 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: 96 Temperature: 0.950000 Total energy: -672.813983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.813983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.813983 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -171.485 Base-Backbone interact. energy: -2.316 local terms energy: -232.119841 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -58.057 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -653.143841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.143841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.143841 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -182.770 Base-Backbone interact. energy: -0.642 local terms energy: -217.649559 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -560.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064132 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -147.598 Base-Backbone interact. energy: -3.096 local terms energy: -199.088419 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -526.133050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133050 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -132.897 Base-Backbone interact. energy: 2.126 local terms energy: -210.073974 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -431.537538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.537538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.537538 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -111.335 Base-Backbone interact. energy: 1.181 local terms energy: -161.772853 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -309.245950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.245950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.245950 (E_RNA) where: Base-Base interactions energy: -164.674 where: short stacking energy: -88.469 Base-Backbone interact. energy: 0.424 local terms energy: -144.996891 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -11.834 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -295.484350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.484350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.484350 (E_RNA) where: Base-Base interactions energy: -137.617 where: short stacking energy: -71.180 Base-Backbone interact. energy: -1.736 local terms energy: -156.131438 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -186.469193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.469193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.469193 (E_RNA) where: Base-Base interactions energy: -72.134 where: short stacking energy: -57.452 Base-Backbone interact. energy: -1.348 local terms energy: -112.987372 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -231.123908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123908 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -42.790 Base-Backbone interact. energy: 2.809 local terms energy: -134.060348 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: 12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -709.317425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.317425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.317425 (E_RNA) where: Base-Base interactions energy: -463.683 where: short stacking energy: -211.907 Base-Backbone interact. energy: 0.701 local terms energy: -246.335100 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -649.852374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.852374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.852374 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -180.495 Base-Backbone interact. energy: -1.918 local terms energy: -236.768493 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -637.104716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.104716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104716 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -183.473 Base-Backbone interact. energy: -0.458 local terms energy: -224.369969 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -551.936156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936156 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.198 local terms energy: -197.099285 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -525.762797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762797 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -125.830 Base-Backbone interact. energy: -1.536 local terms energy: -203.706548 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -423.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.468347 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -119.278 Base-Backbone interact. energy: 2.210 local terms energy: -184.483362 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -29.170 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -311.017427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.017427 (E_RNA) where: Base-Base interactions energy: -157.697 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.567 local terms energy: -152.753915 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -314.970251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.970251 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -80.996 Base-Backbone interact. energy: -2.003 local terms energy: -150.335415 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -7.705 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -216.605429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.605429 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -58.141 Base-Backbone interact. energy: -0.603 local terms energy: -144.707765 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -242.745692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.745692 (E_RNA) where: Base-Base interactions energy: -128.205 where: short stacking energy: -73.492 Base-Backbone interact. energy: 3.402 local terms energy: -117.942517 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -714.467908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.467908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.467908 (E_RNA) where: Base-Base interactions energy: -476.765 where: short stacking energy: -200.830 Base-Backbone interact. energy: -1.547 local terms energy: -236.155802 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -64.458 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -634.222900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.222900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.222900 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.820 local terms energy: -219.893751 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -630.241583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.241583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.241583 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -185.992 Base-Backbone interact. energy: -0.512 local terms energy: -213.541741 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -549.289155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289155 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.860 local terms energy: -205.062268 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -508.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.887715 (E_RNA) where: Base-Base interactions energy: -335.617 where: short stacking energy: -127.291 Base-Backbone interact. energy: -2.633 local terms energy: -170.637947 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -421.020997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.020997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.020997 (E_RNA) where: Base-Base interactions energy: -242.815 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.094 local terms energy: -178.112033 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -31.758 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -302.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.232877 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -78.965 Base-Backbone interact. energy: 1.070 local terms energy: -148.522198 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -0.199 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -280.916514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.916514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.916514 (E_RNA) where: Base-Base interactions energy: -148.276 where: short stacking energy: -69.251 Base-Backbone interact. energy: -1.579 local terms energy: -131.061549 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -202.630049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.630049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630049 (E_RNA) where: Base-Base interactions energy: -81.171 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.384 local terms energy: -121.074431 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: 2.471 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -202.835815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.835815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.835815 (E_RNA) where: Base-Base interactions energy: -73.092 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.229 local terms energy: -129.514900 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -726.375770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.375770 (E_RNA) where: Base-Base interactions energy: -485.035 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.761 local terms energy: -240.580081 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -653.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.675412 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.517 local terms energy: -226.837465 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -640.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.483103 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -180.983 Base-Backbone interact. energy: -1.199 local terms energy: -228.613114 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -54.811 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -577.401821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401821 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -147.150 Base-Backbone interact. energy: -1.885 local terms energy: -198.577762 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -506.508101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508101 (E_RNA) where: Base-Base interactions energy: -315.962 where: short stacking energy: -144.990 Base-Backbone interact. energy: -1.054 local terms energy: -189.491523 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -428.003966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.003966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.003966 (E_RNA) where: Base-Base interactions energy: -263.751 where: short stacking energy: -110.549 Base-Backbone interact. energy: -1.212 local terms energy: -163.040828 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -25.482 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -302.330700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.330700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.330700 (E_RNA) where: Base-Base interactions energy: -149.238 where: short stacking energy: -81.907 Base-Backbone interact. energy: 2.914 local terms energy: -156.006458 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -309.133786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.133786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.133786 (E_RNA) where: Base-Base interactions energy: -160.077 where: short stacking energy: -78.569 Base-Backbone interact. energy: 0.284 local terms energy: -149.340965 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -232.831224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.831224 (E_RNA) where: Base-Base interactions energy: -92.471 where: short stacking energy: -53.971 Base-Backbone interact. energy: -0.473 local terms energy: -139.887439 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: 0.967 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -191.168041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.168041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.168041 (E_RNA) where: Base-Base interactions energy: -68.137 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.710 local terms energy: -122.321335 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -24.089 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -725.685389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.685389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.685389 (E_RNA) where: Base-Base interactions energy: -478.874 where: short stacking energy: -211.133 Base-Backbone interact. energy: -0.712 local terms energy: -246.099412 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -71.953 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -635.395066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.395066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.395066 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.205 local terms energy: -229.382601 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -637.113438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.113438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.113438 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.669 local terms energy: -231.341971 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -630.021478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.021478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.021478 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.324 local terms energy: -203.364511 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -486.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385197 (E_RNA) where: Base-Base interactions energy: -300.341 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.711 local terms energy: -185.332762 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -38.634 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -430.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268259 (E_RNA) where: Base-Base interactions energy: -264.102 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.404 local terms energy: -165.761923 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -22.657 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -312.201989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.201989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.201989 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -90.995 Base-Backbone interact. energy: -1.648 local terms energy: -135.908379 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -300.626887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626887 (E_RNA) where: Base-Base interactions energy: -147.323 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.843 local terms energy: -152.461409 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -8.230 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -182.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.150156 (E_RNA) where: Base-Base interactions energy: -57.995 where: short stacking energy: -48.485 Base-Backbone interact. energy: -1.988 local terms energy: -122.166821 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: 5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -189.124695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.124695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.124695 (E_RNA) where: Base-Base interactions energy: -54.928 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.434 local terms energy: -133.762983 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -725.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.265934 (E_RNA) where: Base-Base interactions energy: -488.944 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.363 local terms energy: -235.959540 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -66.668 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -668.636191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.636191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.636191 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -192.146 Base-Backbone interact. energy: -0.188 local terms energy: -236.946293 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -619.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070436 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -175.885 Base-Backbone interact. energy: 4.872 local terms energy: -208.223041 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.301 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -634.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.803581 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -153.211 Base-Backbone interact. energy: -1.833 local terms energy: -219.267253 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -479.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.084727 (E_RNA) where: Base-Base interactions energy: -287.342 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.366 local terms energy: -191.376359 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -36.035 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -431.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821782 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.098 local terms energy: -170.312186 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -23.860 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -310.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.482393 (E_RNA) where: Base-Base interactions energy: -159.917 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.369 local terms energy: -150.195977 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -315.795583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.795583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795583 (E_RNA) where: Base-Base interactions energy: -157.757 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.481 local terms energy: -157.557156 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -13.486 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -204.005859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.005859 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -49.141 Base-Backbone interact. energy: 0.927 local terms energy: -149.074782 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -200.028082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.028082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.028082 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.970 local terms energy: -124.900389 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -718.555969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.555969 (E_RNA) where: Base-Base interactions energy: -480.455 where: short stacking energy: -197.116 Base-Backbone interact. energy: -0.172 local terms energy: -237.929734 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -67.555 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -674.503127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.503127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.503127 (E_RNA) where: Base-Base interactions energy: -453.058 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.265 local terms energy: -221.179788 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -64.355 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -636.596161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.596161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.596161 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -151.953 Base-Backbone interact. energy: -2.684 local terms energy: -213.017402 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -591.917420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917420 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.978 local terms energy: -213.563017 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -500.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299039 (E_RNA) where: Base-Base interactions energy: -306.143 where: short stacking energy: -140.319 Base-Backbone interact. energy: -1.058 local terms energy: -193.098668 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -380.238199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.238199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238199 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -110.502 Base-Backbone interact. energy: 0.079 local terms energy: -144.222078 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -11.193 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -309.483572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.483572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.483572 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -97.646 Base-Backbone interact. energy: 2.023 local terms energy: -143.149942 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -15.533 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -263.451506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.451506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.451506 (E_RNA) where: Base-Base interactions energy: -120.937 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.794 local terms energy: -141.719718 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -229.761031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.761031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761031 (E_RNA) where: Base-Base interactions energy: -100.559 where: short stacking energy: -52.162 Base-Backbone interact. energy: -1.023 local terms energy: -128.178444 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -180.691566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.691566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691566 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -32.590 Base-Backbone interact. energy: -0.995 local terms energy: -121.227476 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: 11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -722.624495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.624495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.624495 (E_RNA) where: Base-Base interactions energy: -480.253 where: short stacking energy: -206.474 Base-Backbone interact. energy: -1.113 local terms energy: -241.259433 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -659.541852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.541852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.541852 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -192.018 Base-Backbone interact. energy: -1.940 local terms energy: -228.882004 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -604.712992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712992 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -155.405 Base-Backbone interact. energy: 0.627 local terms energy: -210.735213 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.855 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -596.384436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384436 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.744 local terms energy: -198.822662 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -529.348950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348950 (E_RNA) where: Base-Base interactions energy: -317.893 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.968 local terms energy: -210.488248 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -46.146 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -327.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.091026 (E_RNA) where: Base-Base interactions energy: -166.510 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.017 local terms energy: -160.564190 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -377.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418190 (E_RNA) where: Base-Base interactions energy: -221.269 where: short stacking energy: -91.796 Base-Backbone interact. energy: -1.059 local terms energy: -155.090095 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -269.854281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.854281 (E_RNA) where: Base-Base interactions energy: -140.777 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.455 local terms energy: -128.622518 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -204.885531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885531 (E_RNA) where: Base-Base interactions energy: -78.530 where: short stacking energy: -54.467 Base-Backbone interact. energy: 1.828 local terms energy: -128.182723 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -173.652943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.652943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.652943 (E_RNA) where: Base-Base interactions energy: -49.429 where: short stacking energy: -28.668 Base-Backbone interact. energy: -1.043 local terms energy: -123.180933 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: 14.460 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -727.547715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.547715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.547715 (E_RNA) where: Base-Base interactions energy: -483.573 where: short stacking energy: -210.354 Base-Backbone interact. energy: -1.366 local terms energy: -242.608848 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -68.649 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -656.134057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.134057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.134057 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.750 local terms energy: -232.696075 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -56.913 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -608.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724079 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.888 local terms energy: -219.188048 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -605.844788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844788 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -164.560 Base-Backbone interact. energy: -3.040 local terms energy: -196.625503 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -540.116716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116716 (E_RNA) where: Base-Base interactions energy: -345.269 where: short stacking energy: -139.258 Base-Backbone interact. energy: -1.937 local terms energy: -192.910968 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -36.011 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: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -341.328497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.328497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.328497 (E_RNA) where: Base-Base interactions energy: -169.042 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.592 local terms energy: -171.694527 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -407.635525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.635525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.635525 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -104.789 Base-Backbone interact. energy: 0.495 local terms energy: -185.053689 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -233.195437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.195437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.195437 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.452 local terms energy: -133.824052 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -212.862367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.862367 (E_RNA) where: Base-Base interactions energy: -74.253 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.910 local terms energy: -137.699632 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -179.627007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627007 (E_RNA) where: Base-Base interactions energy: -56.074 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.034 local terms energy: -123.518746 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -717.424810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.424810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.424810 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -203.720 Base-Backbone interact. energy: -0.529 local terms energy: -237.609399 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -67.064 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -664.275423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.275423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.275423 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.848 local terms energy: -211.110027 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -59.954 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -620.656342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.656342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656342 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -169.044 Base-Backbone interact. energy: -1.671 local terms energy: -201.887410 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -609.841721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841721 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -155.342 Base-Backbone interact. energy: -4.799 local terms energy: -205.348155 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -43.205 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -520.760429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760429 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -120.861 Base-Backbone interact. energy: -1.275 local terms energy: -206.683773 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -391.218534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.218534 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -108.046 Base-Backbone interact. energy: -1.887 local terms energy: -176.042448 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -325.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555879 (E_RNA) where: Base-Base interactions energy: -151.734 where: short stacking energy: -87.889 Base-Backbone interact. energy: 0.285 local terms energy: -174.107303 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -22.992 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -206.418649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418649 (E_RNA) where: Base-Base interactions energy: -66.147 where: short stacking energy: -51.116 Base-Backbone interact. energy: -1.259 local terms energy: -139.013177 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -200.820403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.820403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.820403 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -45.419 Base-Backbone interact. energy: 1.676 local terms energy: -138.867741 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: 3.683 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -169.141883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.141883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.141883 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -42.459 Base-Backbone interact. energy: 2.476 local terms energy: -115.809010 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: 7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -707.976040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.976040 (E_RNA) where: Base-Base interactions energy: -482.975 where: short stacking energy: -201.401 Base-Backbone interact. energy: -0.894 local terms energy: -224.107226 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -650.277430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.277430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277430 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -201.035 Base-Backbone interact. energy: -1.315 local terms energy: -227.342392 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -55.262 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -606.166140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166140 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -156.090 Base-Backbone interact. energy: -1.473 local terms energy: -195.470369 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -583.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707807 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.685 local terms energy: -173.856955 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -44.463 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -500.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409445 (E_RNA) where: Base-Base interactions energy: -310.335 where: short stacking energy: -129.666 Base-Backbone interact. energy: 0.221 local terms energy: -190.296038 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -370.372576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372576 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.567 local terms energy: -163.962720 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -24.179 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -325.636240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.636240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.636240 (E_RNA) where: Base-Base interactions energy: -161.409 where: short stacking energy: -92.349 Base-Backbone interact. energy: -1.269 local terms energy: -162.958433 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -205.927293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.927293 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -54.672 Base-Backbone interact. energy: 0.879 local terms energy: -138.387308 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -192.072123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.072123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.072123 (E_RNA) where: Base-Base interactions energy: -65.205 where: short stacking energy: -60.946 Base-Backbone interact. energy: 0.484 local terms energy: -127.351159 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: 9.893 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -196.490961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.490961 (E_RNA) where: Base-Base interactions energy: -59.165 where: short stacking energy: -43.123 Base-Backbone interact. energy: -1.412 local terms energy: -135.914033 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -700.458248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.458248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.458248 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -198.354 Base-Backbone interact. energy: -1.052 local terms energy: -229.241275 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -689.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.386985 (E_RNA) where: Base-Base interactions energy: -454.336 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.545 local terms energy: -234.505727 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -63.530 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: 107 Temperature: 1.000000 Total energy: -629.800154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.800154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.800154 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -171.069 Base-Backbone interact. energy: 2.707 local terms energy: -209.771213 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -628.340097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.340097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.340097 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -172.620 Base-Backbone interact. energy: 2.042 local terms energy: -213.764802 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -468.956298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.956298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956298 (E_RNA) where: Base-Base interactions energy: -281.409 where: short stacking energy: -127.718 Base-Backbone interact. energy: -2.017 local terms energy: -185.529565 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -31.778 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -371.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340536 (E_RNA) where: Base-Base interactions energy: -217.139 where: short stacking energy: -89.535 Base-Backbone interact. energy: -1.852 local terms energy: -152.349884 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -298.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865240 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -87.740 Base-Backbone interact. energy: 0.980 local terms energy: -165.595299 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -21.682 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -202.296813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.296813 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.115 local terms energy: -133.736842 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.075 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -209.459205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.459205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.459205 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.573 local terms energy: -151.509429 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.066 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -187.060949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060949 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.488 local terms energy: -136.587398 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -710.129753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.129753 (E_RNA) where: Base-Base interactions energy: -483.209 where: short stacking energy: -206.075 Base-Backbone interact. energy: -1.303 local terms energy: -225.617155 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -701.978765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.978765 (E_RNA) where: Base-Base interactions energy: -456.602 where: short stacking energy: -186.785 Base-Backbone interact. energy: -1.556 local terms energy: -243.820792 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -658.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.670752 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -175.943 Base-Backbone interact. energy: -4.222 local terms energy: -216.806762 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -607.910894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910894 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -153.964 Base-Backbone interact. energy: -1.013 local terms energy: -194.757879 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -43.876 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -466.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.123095 (E_RNA) where: Base-Base interactions energy: -290.668 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.384 local terms energy: -175.070909 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -385.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.396743 (E_RNA) where: Base-Base interactions energy: -211.234 where: short stacking energy: -122.740 Base-Backbone interact. energy: -1.018 local terms energy: -173.144048 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -25.702 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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -349.747060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.747060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747060 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -103.374 Base-Backbone interact. energy: -1.373 local terms energy: -147.665597 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -202.646603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646603 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.373 local terms energy: -135.180847 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: 7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -201.563633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.563633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.563633 (E_RNA) where: Base-Base interactions energy: -68.200 where: short stacking energy: -47.099 Base-Backbone interact. energy: 0.737 local terms energy: -134.101080 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -186.076067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.076067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.076067 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -47.132 Base-Backbone interact. energy: 0.467 local terms energy: -133.446351 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -717.402648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.402648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.402648 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.724 local terms energy: -232.278961 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -705.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.498788 (E_RNA) where: Base-Base interactions energy: -474.352 where: short stacking energy: -197.091 Base-Backbone interact. energy: -0.600 local terms energy: -230.547084 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -671.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.793942 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -178.916 Base-Backbone interact. energy: -3.132 local terms energy: -219.760319 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -554.019949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019949 (E_RNA) where: Base-Base interactions energy: -350.733 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.898 local terms energy: -202.388745 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -32.804 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -436.553983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.553983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.553983 (E_RNA) where: Base-Base interactions energy: -260.456 where: short stacking energy: -123.276 Base-Backbone interact. energy: 2.037 local terms energy: -178.135082 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -385.944120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944120 (E_RNA) where: Base-Base interactions energy: -213.250 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.454 local terms energy: -172.239379 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -350.588314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.588314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.588314 (E_RNA) where: Base-Base interactions energy: -201.014 where: short stacking energy: -95.937 Base-Backbone interact. energy: -2.580 local terms energy: -146.993743 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -213.037847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.037847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.037847 (E_RNA) where: Base-Base interactions energy: -62.628 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.532 local terms energy: -149.877768 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -202.542259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542259 (E_RNA) where: Base-Base interactions energy: -74.430 where: short stacking energy: -55.231 Base-Backbone interact. energy: 0.311 local terms energy: -128.423872 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -184.166255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.166255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.166255 (E_RNA) where: Base-Base interactions energy: -54.988 where: short stacking energy: -49.620 Base-Backbone interact. energy: -0.756 local terms energy: -128.421865 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -703.665339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.665339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.665339 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -196.633 Base-Backbone interact. energy: -0.182 local terms energy: -240.745776 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -705.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.841417 (E_RNA) where: Base-Base interactions energy: -473.849 where: short stacking energy: -212.564 Base-Backbone interact. energy: -0.754 local terms energy: -231.238951 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -644.606688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.606688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606688 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -176.100 Base-Backbone interact. energy: -5.164 local terms energy: -216.305244 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -531.977680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977680 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -135.071 Base-Backbone interact. energy: 0.422 local terms energy: -177.856769 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -455.042335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.042335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.042335 (E_RNA) where: Base-Base interactions energy: -282.288 where: short stacking energy: -121.619 Base-Backbone interact. energy: 0.614 local terms energy: -173.368144 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -26.856 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -424.535335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.535335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.535335 (E_RNA) where: Base-Base interactions energy: -247.226 where: short stacking energy: -119.933 Base-Backbone interact. energy: -0.923 local terms energy: -176.385949 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -299.623180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.623180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.623180 (E_RNA) where: Base-Base interactions energy: -132.474 where: short stacking energy: -60.677 Base-Backbone interact. energy: 4.235 local terms energy: -171.383607 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -203.727752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.727752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727752 (E_RNA) where: Base-Base interactions energy: -72.048 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.040 local terms energy: -131.639255 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -197.392864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.392864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.392864 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.909 local terms energy: -121.086871 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -19.780 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -174.812040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.812040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812040 (E_RNA) where: Base-Base interactions energy: -59.034 where: short stacking energy: -38.382 Base-Backbone interact. energy: 1.722 local terms energy: -117.500861 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.631 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -694.985730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.985730 (E_RNA) where: Base-Base interactions energy: -465.769 where: short stacking energy: -211.780 Base-Backbone interact. energy: -1.984 local terms energy: -227.233435 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -704.169390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.169390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.169390 (E_RNA) where: Base-Base interactions energy: -466.174 where: short stacking energy: -198.579 Base-Backbone interact. energy: -1.629 local terms energy: -236.367056 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -62.559 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -657.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.998824 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -177.790 Base-Backbone interact. energy: -1.799 local terms energy: -229.656229 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -493.200218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.200218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.200218 (E_RNA) where: Base-Base interactions energy: -307.632 where: short stacking energy: -132.245 Base-Backbone interact. energy: 0.281 local terms energy: -185.848951 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -461.498346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.498346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.498346 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -129.847 Base-Backbone interact. energy: 0.373 local terms energy: -194.043430 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -395.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092570 (E_RNA) where: Base-Base interactions energy: -224.339 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.057 local terms energy: -170.696867 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -319.115747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.115747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115747 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -97.518 Base-Backbone interact. energy: -0.902 local terms energy: -148.491688 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -228.627431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.627431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.627431 (E_RNA) where: Base-Base interactions energy: -104.819 where: short stacking energy: -60.457 Base-Backbone interact. energy: 0.355 local terms energy: -124.163555 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: 1.159 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -196.439590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.439590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.439590 (E_RNA) where: Base-Base interactions energy: -66.699 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.605 local terms energy: -129.135527 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -181.045706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045706 (E_RNA) where: Base-Base interactions energy: -61.265 where: short stacking energy: -44.664 Base-Backbone interact. energy: 1.702 local terms energy: -121.482895 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: 6.169 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -710.121040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.121040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.121040 (E_RNA) where: Base-Base interactions energy: -461.153 where: short stacking energy: -223.587 Base-Backbone interact. energy: -0.699 local terms energy: -248.269644 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -67.173 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -697.165296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.165296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.165296 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -190.662 Base-Backbone interact. energy: 0.045 local terms energy: -223.894958 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -647.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695087 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -184.406 Base-Backbone interact. energy: -1.637 local terms energy: -209.689439 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -516.690516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690516 (E_RNA) where: Base-Base interactions energy: -333.099 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.814 local terms energy: -182.777821 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -465.542238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.542238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.542238 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -153.854 Base-Backbone interact. energy: 0.002 local terms energy: -181.679074 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -32.114 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -415.955959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.955959 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.315 local terms energy: -185.987175 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -222.623447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.623447 (E_RNA) where: Base-Base interactions energy: -94.618 where: short stacking energy: -63.488 Base-Backbone interact. energy: -1.575 local terms energy: -126.430483 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -10.197 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -290.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.207292 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -66.261 Base-Backbone interact. energy: -1.996 local terms energy: -154.976567 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -215.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.238394 (E_RNA) where: Base-Base interactions energy: -84.377 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.476 local terms energy: -130.385066 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -172.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.428395 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -30.008 Base-Backbone interact. energy: -1.177 local terms energy: -132.524406 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: 9.392 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -716.518663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.518663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.518663 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -205.926 Base-Backbone interact. energy: -1.399 local terms energy: -235.735898 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -63.693 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -652.401968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.401968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.401968 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -171.471 Base-Backbone interact. energy: -1.309 local terms energy: -209.271035 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -678.977343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.977343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.977343 (E_RNA) where: Base-Base interactions energy: -457.538 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.553 local terms energy: -220.886445 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963831 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.697 local terms energy: -196.767087 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -451.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.961512 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -126.601 Base-Backbone interact. energy: -1.446 local terms energy: -182.327855 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -38.064 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -353.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.904965 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -90.159 Base-Backbone interact. energy: -1.684 local terms energy: -171.862689 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -231.247734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.247734 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -54.261 Base-Backbone interact. energy: 0.242 local terms energy: -147.850365 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -240.475230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.475230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.475230 (E_RNA) where: Base-Base interactions energy: -108.148 where: short stacking energy: -58.972 Base-Backbone interact. energy: 0.475 local terms energy: -132.801946 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -210.697991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.697991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.697991 (E_RNA) where: Base-Base interactions energy: -79.106 where: short stacking energy: -51.383 Base-Backbone interact. energy: 2.862 local terms energy: -134.454487 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: 6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -186.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.687221 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -45.509 Base-Backbone interact. energy: -1.042 local terms energy: -122.187081 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 9.672 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -724.080426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.080426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.080426 (E_RNA) where: Base-Base interactions energy: -482.427 where: short stacking energy: -213.169 Base-Backbone interact. energy: -1.634 local terms energy: -240.019564 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -61.709 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -661.270968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.270968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.270968 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -176.839 Base-Backbone interact. energy: -2.756 local terms energy: -223.038602 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -55.435 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: 114 Temperature: 1.000000 Total energy: -662.106126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.106126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.106126 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -198.113 Base-Backbone interact. energy: -2.175 local terms energy: -218.601082 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -60.506 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -556.338733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338733 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -133.598 Base-Backbone interact. energy: -1.006 local terms energy: -195.305738 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -432.814190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.814190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.814190 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.594 local terms energy: -174.400846 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -300.723189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.723189 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -79.231 Base-Backbone interact. energy: -1.289 local terms energy: -155.020002 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -226.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503269 (E_RNA) where: Base-Base interactions energy: -91.318 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.614 local terms energy: -134.571128 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.115 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -290.213307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.213307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.213307 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -86.464 Base-Backbone interact. energy: 2.312 local terms energy: -142.478655 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -192.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.514190 (E_RNA) where: Base-Base interactions energy: -58.526 where: short stacking energy: -53.276 Base-Backbone interact. energy: -1.163 local terms energy: -132.824373 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -25.468 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -185.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.947982 (E_RNA) where: Base-Base interactions energy: -56.254 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.818 local terms energy: -128.875183 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -703.019688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.019688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.019688 (E_RNA) where: Base-Base interactions energy: -474.427 where: short stacking energy: -196.873 Base-Backbone interact. energy: -1.312 local terms energy: -227.281388 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.052 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -653.627062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.627062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.627062 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -182.859 Base-Backbone interact. energy: -2.261 local terms energy: -219.835937 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -656.603136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.603136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.603136 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -205.522 Base-Backbone interact. energy: -0.498 local terms energy: -238.481651 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -549.675691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675691 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -153.514 Base-Backbone interact. energy: -1.042 local terms energy: -174.707722 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -453.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.090975 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.380 local terms energy: -176.011915 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -280.078872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.078872 (E_RNA) where: Base-Base interactions energy: -139.695 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.755 local terms energy: -139.628543 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -297.615144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.615144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.615144 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -84.803 Base-Backbone interact. energy: 1.971 local terms energy: -164.469458 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -329.328725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328725 (E_RNA) where: Base-Base interactions energy: -166.822 where: short stacking energy: -94.709 Base-Backbone interact. energy: 1.071 local terms energy: -163.577539 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -24.156 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -191.725937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.725937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.725937 (E_RNA) where: Base-Base interactions energy: -72.620 where: short stacking energy: -63.523 Base-Backbone interact. energy: 1.412 local terms energy: -120.517297 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -14.757 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -201.496035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496035 (E_RNA) where: Base-Base interactions energy: -82.070 where: short stacking energy: -66.359 Base-Backbone interact. energy: 0.907 local terms energy: -120.333691 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -696.890240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.890240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890240 (E_RNA) where: Base-Base interactions energy: -453.646 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.166 local terms energy: -243.077289 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -657.853956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.853956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.853956 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -182.852 Base-Backbone interact. energy: -1.229 local terms energy: -216.523881 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -53.969 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -668.124131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.124131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.124131 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -206.615 Base-Backbone interact. energy: -1.102 local terms energy: -232.860930 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -60.405 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -553.814920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814920 (E_RNA) where: Base-Base interactions energy: -350.058 where: short stacking energy: -145.814 Base-Backbone interact. energy: -1.350 local terms energy: -202.407247 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -434.339006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.339006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.339006 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.429 local terms energy: -178.173627 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -264.550923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.550923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.550923 (E_RNA) where: Base-Base interactions energy: -101.282 where: short stacking energy: -70.071 Base-Backbone interact. energy: -1.873 local terms energy: -161.395683 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -334.531099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.531099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.531099 (E_RNA) where: Base-Base interactions energy: -175.897 where: short stacking energy: -78.047 Base-Backbone interact. energy: 1.830 local terms energy: -160.463958 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.598 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -278.229320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.229320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.229320 (E_RNA) where: Base-Base interactions energy: -124.953 where: short stacking energy: -88.104 Base-Backbone interact. energy: 0.134 local terms energy: -153.409445 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -202.646372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646372 (E_RNA) where: Base-Base interactions energy: -71.400 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.749 local terms energy: -130.497213 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -4.696 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -180.777141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.777141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777141 (E_RNA) where: Base-Base interactions energy: -41.679 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.646 local terms energy: -138.451981 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -696.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.172495 (E_RNA) where: Base-Base interactions energy: -453.928 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.299 local terms energy: -241.945691 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -65.566 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -661.776187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.776187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.776187 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -173.466 Base-Backbone interact. energy: -2.499 local terms energy: -222.446625 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -635.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.669961 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -185.618 Base-Backbone interact. energy: -0.605 local terms energy: -227.901687 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -58.802 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.165526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165526 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -168.261 Base-Backbone interact. energy: -1.541 local terms energy: -199.422747 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -32.251 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -465.160116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.160116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.160116 (E_RNA) where: Base-Base interactions energy: -258.094 where: short stacking energy: -145.192 Base-Backbone interact. energy: -2.574 local terms energy: -204.491605 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -41.725 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: 117 Temperature: 1.150000 Total energy: -342.439592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.439592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.439592 (E_RNA) where: Base-Base interactions energy: -166.646 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.560 local terms energy: -175.233492 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -251.585540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585540 (E_RNA) where: Base-Base interactions energy: -98.294 where: short stacking energy: -61.335 Base-Backbone interact. energy: 2.099 local terms energy: -155.390390 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -273.197671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.197671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.197671 (E_RNA) where: Base-Base interactions energy: -124.774 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.261 local terms energy: -148.162623 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -204.932700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.932700 (E_RNA) where: Base-Base interactions energy: -61.835 where: short stacking energy: -51.530 Base-Backbone interact. energy: 0.302 local terms energy: -143.399874 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -191.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.522392 (E_RNA) where: Base-Base interactions energy: -64.414 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.486 local terms energy: -126.622888 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 0.371 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -684.852775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.852775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.852775 (E_RNA) where: Base-Base interactions energy: -465.815 where: short stacking energy: -191.884 Base-Backbone interact. energy: -1.412 local terms energy: -217.625113 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -684.165835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.165835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.165835 (E_RNA) where: Base-Base interactions energy: -461.154 where: short stacking energy: -207.039 Base-Backbone interact. energy: -1.356 local terms energy: -221.656257 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -56.880 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -635.460056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460056 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -192.195 Base-Backbone interact. energy: 1.623 local terms energy: -231.191541 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -61.447 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: 118 Temperature: 1.050000 Total energy: -577.403221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403221 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -147.038 Base-Backbone interact. energy: -1.543 local terms energy: -200.208165 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -45.094 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -346.246558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.246558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246558 (E_RNA) where: Base-Base interactions energy: -168.943 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.969 local terms energy: -176.334426 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -406.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.594583 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -113.489 Base-Backbone interact. energy: -1.499 local terms energy: -171.674716 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -277.177431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177431 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.397 local terms energy: -157.967437 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -218.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.834307 (E_RNA) where: Base-Base interactions energy: -95.329 where: short stacking energy: -67.928 Base-Backbone interact. energy: -1.413 local terms energy: -122.092610 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -218.964305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.964305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.964305 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.039 local terms energy: -149.281692 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -189.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.529984 (E_RNA) where: Base-Base interactions energy: -56.256 where: short stacking energy: -46.098 Base-Backbone interact. energy: -0.139 local terms energy: -133.135041 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: 4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -679.528029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.528029 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -191.422 Base-Backbone interact. energy: -1.829 local terms energy: -238.822054 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -656.414906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.414906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.414906 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.503 local terms energy: -240.555292 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -664.180082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.180082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.180082 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -191.362 Base-Backbone interact. energy: -1.209 local terms energy: -215.952183 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -52.559 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -569.589896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589896 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -156.324 Base-Backbone interact. energy: 1.490 local terms energy: -184.772555 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -409.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.562055 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.484 local terms energy: -173.451979 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -407.566314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.566314 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.153 local terms energy: -177.707871 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -270.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.192404 (E_RNA) where: Base-Base interactions energy: -131.803 where: short stacking energy: -69.891 Base-Backbone interact. energy: -1.062 local terms energy: -137.328095 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -3.657 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -222.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.220921 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.470 local terms energy: -137.106112 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -213.527226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527226 (E_RNA) where: Base-Base interactions energy: -75.564 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.598 local terms energy: -137.365336 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 5.243 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -191.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.560155 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -51.798 Base-Backbone interact. energy: 1.103 local terms energy: -122.145299 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: 5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -675.684312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.684312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.684312 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -186.336 Base-Backbone interact. energy: -1.547 local terms energy: -229.667158 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -52.174 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -642.565429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.565429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.565429 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -178.374 Base-Backbone interact. energy: -1.723 local terms energy: -227.693113 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -645.056799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.056799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056799 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.467 local terms energy: -230.182362 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -573.394261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394261 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.252 local terms energy: -183.583691 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -411.529304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.529304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.529304 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -112.881 Base-Backbone interact. energy: 1.158 local terms energy: -168.250284 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -390.512496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512496 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -106.631 Base-Backbone interact. energy: 1.981 local terms energy: -169.476338 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -265.710061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.710061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.710061 (E_RNA) where: Base-Base interactions energy: -114.990 where: short stacking energy: -70.814 Base-Backbone interact. energy: 0.517 local terms energy: -151.236545 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -220.544426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.544426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544426 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.244 local terms energy: -130.868344 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.503 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -202.381124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.381124 (E_RNA) where: Base-Base interactions energy: -85.754 where: short stacking energy: -49.439 Base-Backbone interact. energy: 2.682 local terms energy: -119.308629 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -200.893561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.893561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.893561 (E_RNA) where: Base-Base interactions energy: -85.845 where: short stacking energy: -46.257 Base-Backbone interact. energy: 0.117 local terms energy: -115.165353 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: 7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -713.608780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.608780 (E_RNA) where: Base-Base interactions energy: -481.521 where: short stacking energy: -203.642 Base-Backbone interact. energy: 1.089 local terms energy: -233.176393 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -60.459 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -660.491341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.491341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.491341 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -183.079 Base-Backbone interact. energy: -1.389 local terms energy: -240.021109 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -661.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.290585 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.544 local terms energy: -236.524471 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -614.041285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041285 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -167.168 Base-Backbone interact. energy: -1.889 local terms energy: -198.233731 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -403.886707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.886707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.886707 (E_RNA) where: Base-Base interactions energy: -235.213 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.707 local terms energy: -167.966324 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -22.010 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -414.048532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.048532 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -96.262 Base-Backbone interact. energy: -1.601 local terms energy: -184.411693 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -32.012 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -238.894713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894713 (E_RNA) where: Base-Base interactions energy: -71.965 where: short stacking energy: -48.058 Base-Backbone interact. energy: 0.249 local terms energy: -167.178919 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -218.933819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.933819 (E_RNA) where: Base-Base interactions energy: -61.444 where: short stacking energy: -54.057 Base-Backbone interact. energy: -1.190 local terms energy: -156.299890 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -3.313 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -191.977282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.977282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.977282 (E_RNA) where: Base-Base interactions energy: -60.007 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.670 local terms energy: -131.300382 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -211.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.159969 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -58.768 Base-Backbone interact. energy: -1.423 local terms energy: -130.673241 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -677.678862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.678862 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -211.340 Base-Backbone interact. energy: -3.187 local terms energy: -244.814930 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -689.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.868526 (E_RNA) where: Base-Base interactions energy: -467.528 where: short stacking energy: -198.199 Base-Backbone interact. energy: 0.365 local terms energy: -222.705771 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -57.651 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -651.838040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.838040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.838040 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -183.557 Base-Backbone interact. energy: -1.668 local terms energy: -216.506487 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -58.749 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -615.526827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.526827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.526827 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -181.316 Base-Backbone interact. energy: -0.576 local terms energy: -213.778465 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -57.716 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: 122 Temperature: 1.100000 Total energy: -506.162411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.162411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.162411 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.549 local terms energy: -191.223943 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -34.145 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -392.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.713898 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.576 local terms energy: -167.559802 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -27.487 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -226.106145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.106145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.106145 (E_RNA) where: Base-Base interactions energy: -78.348 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.384 local terms energy: -147.374006 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -217.914725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.914725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.914725 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -62.849 Base-Backbone interact. energy: -3.127 local terms energy: -140.834675 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -19.212 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -212.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.518410 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -50.104 Base-Backbone interact. energy: -0.709 local terms energy: -142.642884 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -9.040 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -171.998990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.998990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.998990 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.238 local terms energy: -117.445350 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: 7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -675.158894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.158894 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -192.978 Base-Backbone interact. energy: -2.127 local terms energy: -237.413549 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -62.043 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -668.245620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.245620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.245620 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.531 local terms energy: -225.287237 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -60.139 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -657.973575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.973575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.973575 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -175.906 Base-Backbone interact. energy: -1.629 local terms energy: -216.765885 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -614.732148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732148 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -172.475 Base-Backbone interact. energy: -1.169 local terms energy: -217.048495 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -537.271041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271041 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -157.272 Base-Backbone interact. energy: -1.217 local terms energy: -199.045289 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -401.944940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.944940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.944940 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.013 local terms energy: -170.445113 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -239.387312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.387312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387312 (E_RNA) where: Base-Base interactions energy: -92.836 where: short stacking energy: -72.710 Base-Backbone interact. energy: 0.597 local terms energy: -147.147486 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -209.071792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.071792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.071792 (E_RNA) where: Base-Base interactions energy: -72.253 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.833 local terms energy: -135.986204 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -204.821191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.821191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821191 (E_RNA) where: Base-Base interactions energy: -66.149 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.676 local terms energy: -137.996044 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: 5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -184.385346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.385346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.385346 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.699 local terms energy: -121.978948 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: 7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -685.501188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.501188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.501188 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -195.677 Base-Backbone interact. energy: -1.340 local terms energy: -252.456299 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -653.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.588575 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -190.441 Base-Backbone interact. energy: 2.074 local terms energy: -234.377435 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -58.508 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.271618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271618 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.240 local terms energy: -221.900964 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -639.616464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.616464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.616464 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -176.708 Base-Backbone interact. energy: -1.508 local terms energy: -210.758445 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -520.210342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210342 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -148.898 Base-Backbone interact. energy: 0.709 local terms energy: -178.373025 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -419.573835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.573835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.573835 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.633 local terms energy: -183.849706 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -277.236400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.236400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.236400 (E_RNA) where: Base-Base interactions energy: -128.607 where: short stacking energy: -87.901 Base-Backbone interact. energy: -1.730 local terms energy: -146.899473 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -208.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.145610 (E_RNA) where: Base-Base interactions energy: -70.275 where: short stacking energy: -56.645 Base-Backbone interact. energy: 4.635 local terms energy: -142.505208 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: 11.746 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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -202.985171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.985171 (E_RNA) where: Base-Base interactions energy: -78.244 where: short stacking energy: -48.787 Base-Backbone interact. energy: -0.923 local terms energy: -123.819093 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -14.823 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -189.927276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927276 (E_RNA) where: Base-Base interactions energy: -68.142 where: short stacking energy: -67.718 Base-Backbone interact. energy: 0.690 local terms energy: -122.475583 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: 7.379 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -709.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083058 (E_RNA) where: Base-Base interactions energy: -460.717 where: short stacking energy: -201.317 Base-Backbone interact. energy: 0.479 local terms energy: -248.844893 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -664.017165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.017165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.017165 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -192.245 Base-Backbone interact. energy: -1.066 local terms energy: -220.485624 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -615.945875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.945875 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.984 local terms energy: -213.204196 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -622.593384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.593384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593384 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -170.870 Base-Backbone interact. energy: 1.976 local terms energy: -197.935316 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -44.582 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -514.094544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094544 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.471 local terms energy: -198.407158 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -36.981 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -450.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.932057 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -136.973 Base-Backbone interact. energy: 0.164 local terms energy: -193.578480 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -280.896740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.896740 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -75.731 Base-Backbone interact. energy: -1.105 local terms energy: -148.455535 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -209.851788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851788 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -56.597 Base-Backbone interact. energy: 0.361 local terms energy: -149.422733 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -201.965130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.965130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.965130 (E_RNA) where: Base-Base interactions energy: -80.334 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.307 local terms energy: -121.323841 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -179.927740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.927740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.927740 (E_RNA) where: Base-Base interactions energy: -56.544 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.006 local terms energy: -123.377001 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -685.346994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.346994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.346994 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.304 local terms energy: -238.069421 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -68.641 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -650.233426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.233426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.233426 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -172.166 Base-Backbone interact. energy: -1.214 local terms energy: -227.981813 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -627.912901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.912901 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -179.468 Base-Backbone interact. energy: -1.203 local terms energy: -224.429893 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.337 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -589.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754367 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -180.392 Base-Backbone interact. energy: -1.390 local terms energy: -210.312991 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -52.197 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -495.554171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554171 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.466 local terms energy: -203.067085 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -430.003215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.003215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.003215 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.504 local terms energy: -171.214650 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -264.241540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.241540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.241540 (E_RNA) where: Base-Base interactions energy: -116.651 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.714 local terms energy: -146.876705 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -208.585163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585163 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -40.609 Base-Backbone interact. energy: -3.206 local terms energy: -140.626791 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -24.449 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -199.780334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.780334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.780334 (E_RNA) where: Base-Base interactions energy: -76.360 where: short stacking energy: -59.831 Base-Backbone interact. energy: 3.393 local terms energy: -126.813573 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -188.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.274505 (E_RNA) where: Base-Base interactions energy: -62.304 where: short stacking energy: -45.259 Base-Backbone interact. energy: 1.643 local terms energy: -127.612954 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -713.804176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.804176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.804176 (E_RNA) where: Base-Base interactions energy: -468.718 where: short stacking energy: -206.238 Base-Backbone interact. energy: -0.737 local terms energy: -244.349085 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -652.154046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.154046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.154046 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -173.438 Base-Backbone interact. energy: -1.037 local terms energy: -230.929096 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -51.212 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -612.853931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853931 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.966 local terms energy: -212.432694 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -51.495 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -563.932491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932491 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.417 local terms energy: -190.316684 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -491.172568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.172568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.172568 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.267 local terms energy: -175.222433 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -31.878 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -435.562388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.562388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.562388 (E_RNA) where: Base-Base interactions energy: -248.205 where: short stacking energy: -120.171 Base-Backbone interact. energy: -1.308 local terms energy: -186.049951 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -36.257 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -280.955282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955282 (E_RNA) where: Base-Base interactions energy: -128.355 where: short stacking energy: -82.504 Base-Backbone interact. energy: -2.722 local terms energy: -149.878068 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -224.102657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.102657 (E_RNA) where: Base-Base interactions energy: -90.203 where: short stacking energy: -82.936 Base-Backbone interact. energy: 0.952 local terms energy: -134.852402 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -192.702556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.702556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.702556 (E_RNA) where: Base-Base interactions energy: -71.117 where: short stacking energy: -60.458 Base-Backbone interact. energy: 1.092 local terms energy: -122.677769 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -189.525137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.525137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.525137 (E_RNA) where: Base-Base interactions energy: -54.947 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.364 local terms energy: -134.213570 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -3.159 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -708.347978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.347978 (E_RNA) where: Base-Base interactions energy: -472.683 where: short stacking energy: -206.681 Base-Backbone interact. energy: -0.166 local terms energy: -235.498991 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -667.380647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.380647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.380647 (E_RNA) where: Base-Base interactions energy: -452.739 where: short stacking energy: -188.361 Base-Backbone interact. energy: 0.190 local terms energy: -214.831524 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -587.799684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799684 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -164.546 Base-Backbone interact. energy: -1.090 local terms energy: -209.512545 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -47.296 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -574.470390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.470390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470390 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -159.340 Base-Backbone interact. energy: 0.930 local terms energy: -202.645732 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -466.727684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.727684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.727684 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.884 local terms energy: -183.059292 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -442.753701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.753701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753701 (E_RNA) where: Base-Base interactions energy: -279.068 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.219 local terms energy: -163.466732 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -286.070853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.070853 (E_RNA) where: Base-Base interactions energy: -118.574 where: short stacking energy: -71.188 Base-Backbone interact. energy: 0.794 local terms energy: -168.291070 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -199.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960042 (E_RNA) where: Base-Base interactions energy: -65.502 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.088 local terms energy: -134.369433 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -196.376752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.376752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.376752 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.906 local terms energy: -132.317914 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.223 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -185.944023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.944023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944023 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -42.213 Base-Backbone interact. energy: 1.253 local terms energy: -138.352136 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -696.058576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.058576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.058576 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -191.706 Base-Backbone interact. energy: -1.113 local terms energy: -236.149572 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -667.181432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.181432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.181432 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -198.047 Base-Backbone interact. energy: 0.628 local terms energy: -221.397821 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -616.864131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.864131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864131 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -164.561 Base-Backbone interact. energy: -1.689 local terms energy: -224.139738 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -562.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549590 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -161.034 Base-Backbone interact. energy: -1.502 local terms energy: -197.115724 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -41.897 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -419.618896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.618896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.618896 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.942 local terms energy: -185.230536 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -30.376 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -448.305692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305692 (E_RNA) where: Base-Base interactions energy: -296.016 where: short stacking energy: -121.405 Base-Backbone interact. energy: 0.719 local terms energy: -153.008148 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -20.610 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -297.184536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.184536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.184536 (E_RNA) where: Base-Base interactions energy: -124.098 where: short stacking energy: -83.447 Base-Backbone interact. energy: -2.148 local terms energy: -170.938321 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -220.500649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500649 (E_RNA) where: Base-Base interactions energy: -68.645 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.584 local terms energy: -151.271021 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -28.590 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -197.835793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.835793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.835793 (E_RNA) where: Base-Base interactions energy: -80.138 where: short stacking energy: -57.504 Base-Backbone interact. energy: 2.145 local terms energy: -119.843139 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: 7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -179.112007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.112007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.112007 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -29.389 Base-Backbone interact. energy: -1.962 local terms energy: -126.852757 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: 5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -690.256973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.256973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.256973 (E_RNA) where: Base-Base interactions energy: -453.284 where: short stacking energy: -204.168 Base-Backbone interact. energy: -0.161 local terms energy: -236.812160 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -62.649 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -644.375342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.375342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.375342 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -178.133 Base-Backbone interact. energy: -2.519 local terms energy: -210.984675 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -651.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.002747 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.825 local terms energy: -222.928406 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -28.595 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -625.079781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.079781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.079781 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.841 local terms energy: -216.303948 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -479.034149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.034149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.034149 (E_RNA) where: Base-Base interactions energy: -285.979 where: short stacking energy: -135.389 Base-Backbone interact. energy: -4.255 local terms energy: -188.800524 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -420.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.993097 (E_RNA) where: Base-Base interactions energy: -244.820 where: short stacking energy: -117.968 Base-Backbone interact. energy: -1.903 local terms energy: -174.269675 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -252.271943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.271943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.271943 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.809 local terms energy: -154.946609 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -239.705230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705230 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -62.701 Base-Backbone interact. energy: -1.715 local terms energy: -130.778851 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 0.435 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -212.254139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.254139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.254139 (E_RNA) where: Base-Base interactions energy: -81.435 where: short stacking energy: -59.577 Base-Backbone interact. energy: 1.480 local terms energy: -132.299169 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -183.365715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.365715 (E_RNA) where: Base-Base interactions energy: -53.246 where: short stacking energy: -35.185 Base-Backbone interact. energy: -3.697 local terms energy: -126.422698 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: 2.328 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -712.938739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.938739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.938739 (E_RNA) where: Base-Base interactions energy: -463.791 where: short stacking energy: -205.662 Base-Backbone interact. energy: -0.648 local terms energy: -248.499963 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -63.944 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -668.812856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.812856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.812856 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -207.011 Base-Backbone interact. energy: -0.370 local terms energy: -225.954830 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -630.023511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.023511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.023511 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -151.759 Base-Backbone interact. energy: -3.238 local terms energy: -205.584457 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -43.854 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -639.676732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.676732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.676732 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -178.142 Base-Backbone interact. energy: -1.572 local terms energy: -224.341220 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -57.394 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -466.820852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820852 (E_RNA) where: Base-Base interactions energy: -291.642 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.803 local terms energy: -174.375550 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -402.358014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.358014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.358014 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -112.761 Base-Backbone interact. energy: -1.872 local terms energy: -176.623525 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -28.104 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -244.929404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.929404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.929404 (E_RNA) where: Base-Base interactions energy: -97.507 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.187 local terms energy: -147.234978 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -197.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621547 (E_RNA) where: Base-Base interactions energy: -61.475 where: short stacking energy: -57.978 Base-Backbone interact. energy: -1.426 local terms energy: -134.721146 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -272.171369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.171369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.171369 (E_RNA) where: Base-Base interactions energy: -130.083 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.602 local terms energy: -141.486728 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -175.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890142 (E_RNA) where: Base-Base interactions energy: -41.664 where: short stacking energy: -37.737 Base-Backbone interact. energy: 1.847 local terms energy: -136.074016 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -683.049551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.049551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.049551 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -203.907 Base-Backbone interact. energy: 0.384 local terms energy: -236.733338 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -58.273 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: 132 Temperature: 0.950000 Total energy: -680.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.929281 (E_RNA) where: Base-Base interactions energy: -452.185 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.108 local terms energy: -228.636921 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -663.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.377383 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -188.698 Base-Backbone interact. energy: -0.065 local terms energy: -232.421978 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.718909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718909 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -154.717 Base-Backbone interact. energy: 1.907 local terms energy: -187.119434 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -458.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.412836 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.261 local terms energy: -178.603632 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -459.877430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.877430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877430 (E_RNA) where: Base-Base interactions energy: -292.743 where: short stacking energy: -138.443 Base-Backbone interact. energy: -3.169 local terms energy: -163.965037 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -223.013968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.013968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.013968 (E_RNA) where: Base-Base interactions energy: -93.113 where: short stacking energy: -59.977 Base-Backbone interact. energy: -1.071 local terms energy: -128.829865 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.408 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -220.605899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.605899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.605899 (E_RNA) where: Base-Base interactions energy: -79.813 where: short stacking energy: -47.455 Base-Backbone interact. energy: -0.802 local terms energy: -139.990292 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -21.642 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -298.465979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.465979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.465979 (E_RNA) where: Base-Base interactions energy: -164.129 where: short stacking energy: -78.307 Base-Backbone interact. energy: 2.216 local terms energy: -136.552901 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -194.303569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.303569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.303569 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.376 local terms energy: -131.307472 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -679.825902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.825902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.825902 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -204.855 Base-Backbone interact. energy: 0.720 local terms energy: -237.675360 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -62.945 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -672.070464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.070464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.070464 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -181.757 Base-Backbone interact. energy: 0.356 local terms energy: -239.951608 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -643.672859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.672859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.672859 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.689 local terms energy: -232.255750 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -58.571 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: 133 Temperature: 1.050000 Total energy: -579.593956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593956 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.822 local terms energy: -188.414713 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -462.101346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101346 (E_RNA) where: Base-Base interactions energy: -275.076 where: short stacking energy: -134.037 Base-Backbone interact. energy: -1.948 local terms energy: -185.077340 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -436.856082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.856082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.856082 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -111.711 Base-Backbone interact. energy: -2.507 local terms energy: -167.534364 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -245.980225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.980225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.980225 (E_RNA) where: Base-Base interactions energy: -103.510 where: short stacking energy: -62.937 Base-Backbone interact. energy: -1.621 local terms energy: -140.849394 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -308.548654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.548654 (E_RNA) where: Base-Base interactions energy: -157.900 where: short stacking energy: -96.358 Base-Backbone interact. energy: -1.061 local terms energy: -149.587604 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -9.660 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -210.383962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383962 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -52.825 Base-Backbone interact. energy: -0.208 local terms energy: -155.190634 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -178.940029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.940029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.940029 (E_RNA) where: Base-Base interactions energy: -65.499 where: short stacking energy: -44.188 Base-Backbone interact. energy: 0.190 local terms energy: -113.630578 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: 13.338 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -676.071738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.071738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.071738 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.752 local terms energy: -243.597187 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -663.900330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.900330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.900330 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -189.932 Base-Backbone interact. energy: -1.688 local terms energy: -234.090565 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -61.222 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: 134 Temperature: 1.000000 Total energy: -649.205297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.205297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.205297 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -194.736 Base-Backbone interact. energy: 0.596 local terms energy: -233.899095 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -59.836 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -611.916231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.916231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916231 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.464 local terms energy: -209.295536 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -446.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.398760 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.706 local terms energy: -175.558928 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -447.841132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.841132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.841132 (E_RNA) where: Base-Base interactions energy: -286.276 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.254 local terms energy: -161.818931 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -376.150147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.150147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.150147 (E_RNA) where: Base-Base interactions energy: -211.921 where: short stacking energy: -105.611 Base-Backbone interact. energy: -1.111 local terms energy: -163.117901 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -17.562 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -253.690961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690961 (E_RNA) where: Base-Base interactions energy: -105.041 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.323 local terms energy: -148.326660 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: 1.335 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -191.321371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.321371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.321371 (E_RNA) where: Base-Base interactions energy: -60.105 where: short stacking energy: -53.859 Base-Backbone interact. energy: -0.880 local terms energy: -130.336215 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -188.657614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.657614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.657614 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.040 local terms energy: -122.885145 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: 6.560 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -666.162368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.162368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.162368 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -200.082 Base-Backbone interact. energy: -0.183 local terms energy: -241.736417 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -65.052 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -658.473103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.473103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.473103 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -205.091 Base-Backbone interact. energy: 1.102 local terms energy: -213.408887 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -633.350826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.350826 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -189.023 Base-Backbone interact. energy: 0.073 local terms energy: -203.646617 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -54.012 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -621.630688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.630688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.630688 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -167.602 Base-Backbone interact. energy: -3.225 local terms energy: -208.233314 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -384.477548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477548 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.896 local terms energy: -177.029153 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -22.767 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -434.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400022 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -126.075 Base-Backbone interact. energy: -4.004 local terms energy: -159.227556 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -359.232844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.232844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.232844 (E_RNA) where: Base-Base interactions energy: -192.184 where: short stacking energy: -94.279 Base-Backbone interact. energy: -3.244 local terms energy: -163.804198 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -248.929885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.929885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.929885 (E_RNA) where: Base-Base interactions energy: -120.395 where: short stacking energy: -69.390 Base-Backbone interact. energy: 0.071 local terms energy: -128.605601 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -198.625104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.625104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.625104 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.031 local terms energy: -149.128153 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -194.603694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.603694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603694 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -37.425 Base-Backbone interact. energy: -1.641 local terms energy: -119.391075 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: 8.754 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -686.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.639128 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.439 local terms energy: -243.304723 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -663.514307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.514307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.514307 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -177.445 Base-Backbone interact. energy: -1.731 local terms energy: -231.927576 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -627.527958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.527958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.527958 (E_RNA) where: Base-Base interactions energy: -390.787 where: short stacking energy: -181.491 Base-Backbone interact. energy: -0.373 local terms energy: -236.368023 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -608.714082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714082 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.032 local terms energy: -203.867251 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -446.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.552705 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -113.568 Base-Backbone interact. energy: -2.890 local terms energy: -186.693661 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -27.443 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -413.856290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.856290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.856290 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -121.950 Base-Backbone interact. energy: -1.388 local terms energy: -166.226925 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -35.242 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -417.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.329943 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -106.496 Base-Backbone interact. energy: 2.045 local terms energy: -176.244252 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -21.596 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -224.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.536921 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -54.720 Base-Backbone interact. energy: -1.646 local terms energy: -132.574282 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 6.027 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -207.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.830443 (E_RNA) where: Base-Base interactions energy: -79.725 where: short stacking energy: -63.756 Base-Backbone interact. energy: 0.316 local terms energy: -128.421162 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -2.768 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -193.154928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.154928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.154928 (E_RNA) where: Base-Base interactions energy: -63.982 where: short stacking energy: -52.378 Base-Backbone interact. energy: -1.100 local terms energy: -128.073581 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -698.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.402849 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -215.702 Base-Backbone interact. energy: -0.841 local terms energy: -242.568790 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -670.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.259779 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -172.943 Base-Backbone interact. energy: -1.240 local terms energy: -225.259781 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -628.224764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.224764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.224764 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -186.091 Base-Backbone interact. energy: -0.198 local terms energy: -217.242126 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.462804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462804 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -165.082 Base-Backbone interact. energy: -2.277 local terms energy: -186.722754 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -441.085584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.085584 (E_RNA) where: Base-Base interactions energy: -262.172 where: short stacking energy: -113.210 Base-Backbone interact. energy: 0.270 local terms energy: -179.183509 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -450.948939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.948939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.948939 (E_RNA) where: Base-Base interactions energy: -285.487 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.884 local terms energy: -164.577602 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -22.375 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -396.878354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.878354 (E_RNA) where: Base-Base interactions energy: -231.174 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.687 local terms energy: -165.017709 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -8.709 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -207.123983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.123983 (E_RNA) where: Base-Base interactions energy: -59.620 where: short stacking energy: -50.644 Base-Backbone interact. energy: 1.262 local terms energy: -148.766005 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -196.715546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.715546 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -42.433 Base-Backbone interact. energy: -1.684 local terms energy: -145.028846 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -201.497355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497355 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.439 local terms energy: -130.754861 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -708.313560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.313560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.313560 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -233.124 Base-Backbone interact. energy: 1.738 local terms energy: -243.756859 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -67.866 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -690.033134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.033134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.033134 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -185.010 Base-Backbone interact. energy: 2.034 local terms energy: -248.353707 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -618.835034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.835034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.835034 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -183.832 Base-Backbone interact. energy: -1.508 local terms energy: -220.933661 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.282802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282802 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -184.168 Base-Backbone interact. energy: 0.123 local terms energy: -193.763358 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -498.459836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459836 (E_RNA) where: Base-Base interactions energy: -305.337 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.809 local terms energy: -192.314593 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -476.872565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872565 (E_RNA) where: Base-Base interactions energy: -291.265 where: short stacking energy: -128.479 Base-Backbone interact. energy: -1.248 local terms energy: -184.358914 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -381.332297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.332297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.332297 (E_RNA) where: Base-Base interactions energy: -216.071 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.305 local terms energy: -164.955597 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -214.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.495895 (E_RNA) where: Base-Base interactions energy: -85.811 where: short stacking energy: -62.584 Base-Backbone interact. energy: -1.777 local terms energy: -126.907663 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -12.137 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -205.992042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.992042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.992042 (E_RNA) where: Base-Base interactions energy: -76.820 where: short stacking energy: -57.696 Base-Backbone interact. energy: -1.369 local terms energy: -127.803290 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -185.919210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.919210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.919210 (E_RNA) where: Base-Base interactions energy: -80.134 where: short stacking energy: -41.173 Base-Backbone interact. energy: 0.835 local terms energy: -106.620333 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -707.736155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.736155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.736155 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -221.220 Base-Backbone interact. energy: -0.100 local terms energy: -255.788337 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -70.972 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: 139 Temperature: 0.950000 Total energy: -642.257190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.257190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.257190 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -183.254 Base-Backbone interact. energy: -2.245 local terms energy: -228.669517 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -664.536807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.536807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.536807 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -202.212 Base-Backbone interact. energy: -1.212 local terms energy: -224.118690 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -63.593 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: 139 Temperature: 1.050000 Total energy: -575.576792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576792 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -155.525 Base-Backbone interact. energy: -1.839 local terms energy: -203.239596 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -443.188298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.188298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.188298 (E_RNA) where: Base-Base interactions energy: -266.615 where: short stacking energy: -142.164 Base-Backbone interact. energy: -1.720 local terms energy: -174.853702 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -462.859447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859447 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -111.110 Base-Backbone interact. energy: -2.898 local terms energy: -185.858092 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -394.281350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.281350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.281350 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.032 local terms energy: -161.155513 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -22.372 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -205.435050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.435050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435050 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -54.360 Base-Backbone interact. energy: -1.876 local terms energy: -144.072805 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -195.671742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671742 (E_RNA) where: Base-Base interactions energy: -61.874 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.453 local terms energy: -133.344563 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -182.160834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.160834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.160834 (E_RNA) where: Base-Base interactions energy: -41.887 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.638 local terms energy: -139.636010 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 1.668 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -698.324295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.324295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.324295 (E_RNA) where: Base-Base interactions energy: -463.438 where: short stacking energy: -196.822 Base-Backbone interact. energy: 1.156 local terms energy: -236.041846 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -648.687709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.687709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.687709 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -188.730 Base-Backbone interact. energy: -1.654 local terms energy: -228.222119 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -58.076 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -627.590013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.590013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.590013 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -177.761 Base-Backbone interact. energy: -1.118 local terms energy: -219.629355 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -561.599821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599821 (E_RNA) where: Base-Base interactions energy: -365.004 where: short stacking energy: -134.280 Base-Backbone interact. energy: -3.624 local terms energy: -192.972335 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -535.153591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.153591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153591 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -153.858 Base-Backbone interact. energy: -1.933 local terms energy: -183.183224 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -432.037105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.037105 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -111.786 Base-Backbone interact. energy: -1.174 local terms energy: -182.064188 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -426.037504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.037504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.037504 (E_RNA) where: Base-Base interactions energy: -258.813 where: short stacking energy: -129.131 Base-Backbone interact. energy: -1.505 local terms energy: -165.719438 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -24.261 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: 140 Temperature: 1.250000 Total energy: -206.898240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.898240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.898240 (E_RNA) where: Base-Base interactions energy: -89.987 where: short stacking energy: -64.988 Base-Backbone interact. energy: 2.517 local terms energy: -119.427359 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -200.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669079 (E_RNA) where: Base-Base interactions energy: -64.172 where: short stacking energy: -55.729 Base-Backbone interact. energy: 1.678 local terms energy: -138.174802 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -187.579218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.579218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579218 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.521 local terms energy: -121.717934 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -698.446274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.446274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.446274 (E_RNA) where: Base-Base interactions energy: -454.848 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.746 local terms energy: -242.852394 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -60.044 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -672.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.651449 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -202.118 Base-Backbone interact. energy: -1.037 local terms energy: -238.708418 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -654.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117641 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -189.754 Base-Backbone interact. energy: -0.001 local terms energy: -231.834873 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -568.661109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661109 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -138.362 Base-Backbone interact. energy: -1.008 local terms energy: -185.348440 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -39.958 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -531.499112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.499112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499112 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.481 local terms energy: -201.386362 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -421.486399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.486399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486399 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -117.692 Base-Backbone interact. energy: -1.329 local terms energy: -162.476555 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -396.657285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.657285 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -109.118 Base-Backbone interact. energy: -3.000 local terms energy: -159.032205 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -226.783025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.783025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.783025 (E_RNA) where: Base-Base interactions energy: -82.815 where: short stacking energy: -60.095 Base-Backbone interact. energy: -1.057 local terms energy: -142.911601 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -210.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.575598 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.603 local terms energy: -144.521230 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -209.783924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.783924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.783924 (E_RNA) where: Base-Base interactions energy: -77.118 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.515 local terms energy: -132.150846 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -707.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.877324 (E_RNA) where: Base-Base interactions energy: -475.939 where: short stacking energy: -195.958 Base-Backbone interact. energy: -1.490 local terms energy: -230.447996 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -674.254219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.254219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.254219 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -198.591 Base-Backbone interact. energy: -0.600 local terms energy: -234.022055 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -639.326550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.326550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.326550 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -186.816 Base-Backbone interact. energy: 0.615 local terms energy: -224.356906 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -58.278 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -584.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895109 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -170.874 Base-Backbone interact. energy: -1.399 local terms energy: -209.339478 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -499.819212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.819212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819212 (E_RNA) where: Base-Base interactions energy: -307.783 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.374 local terms energy: -191.662274 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -395.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.628031 (E_RNA) where: Base-Base interactions energy: -219.699 where: short stacking energy: -107.944 Base-Backbone interact. energy: 0.126 local terms energy: -176.055292 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -385.361027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.361027 (E_RNA) where: Base-Base interactions energy: -218.846 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.831 local terms energy: -165.683841 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -191.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370057 (E_RNA) where: Base-Base interactions energy: -78.133 where: short stacking energy: -58.814 Base-Backbone interact. energy: -2.111 local terms energy: -111.125665 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 5.069 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -233.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.943219 (E_RNA) where: Base-Base interactions energy: -117.410 where: short stacking energy: -63.243 Base-Backbone interact. energy: 0.427 local terms energy: -116.960468 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -195.348257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.348257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.348257 (E_RNA) where: Base-Base interactions energy: -62.846 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.121 local terms energy: -132.380600 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: 9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -721.404339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.404339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404339 (E_RNA) where: Base-Base interactions energy: -484.546 where: short stacking energy: -197.012 Base-Backbone interact. energy: -1.853 local terms energy: -235.005892 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -688.243622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.243622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.243622 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -208.933 Base-Backbone interact. energy: -1.838 local terms energy: -247.922174 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -641.001197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.001197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.001197 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.099 local terms energy: -228.860079 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -60.801 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -564.698168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698168 (E_RNA) where: Base-Base interactions energy: -346.706 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.371 local terms energy: -217.621551 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -551.177100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177100 (E_RNA) where: Base-Base interactions energy: -347.281 where: short stacking energy: -150.665 Base-Backbone interact. energy: -1.119 local terms energy: -202.777278 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -395.086932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.086932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086932 (E_RNA) where: Base-Base interactions energy: -216.922 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.547 local terms energy: -177.617943 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -395.825505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.825505 (E_RNA) where: Base-Base interactions energy: -235.630 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.809 local terms energy: -159.386663 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -272.193417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193417 (E_RNA) where: Base-Base interactions energy: -131.701 where: short stacking energy: -81.027 Base-Backbone interact. energy: 3.049 local terms energy: -143.541880 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -16.535 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -215.411770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.411770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.411770 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -63.217 Base-Backbone interact. energy: 3.480 local terms energy: -136.900039 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -192.563929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.563929 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -51.235 Base-Backbone interact. energy: -1.223 local terms energy: -134.028560 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -710.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.606645 (E_RNA) where: Base-Base interactions energy: -462.625 where: short stacking energy: -205.334 Base-Backbone interact. energy: -0.448 local terms energy: -247.533677 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -676.320913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.320913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.320913 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -184.629 Base-Backbone interact. energy: -1.282 local terms energy: -236.535095 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -62.160 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -625.670175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.670175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.670175 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -187.901 Base-Backbone interact. energy: -0.518 local terms energy: -219.578912 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -57.240 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -571.975868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975868 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.004 local terms energy: -194.410422 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -596.594059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594059 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.068 local terms energy: -231.226946 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -398.375112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.375112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.375112 (E_RNA) where: Base-Base interactions energy: -219.340 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.455 local terms energy: -178.580417 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -401.554093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554093 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.436 local terms energy: -169.457762 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -10.406 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -274.254086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.254086 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.616 local terms energy: -142.317277 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -192.041696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.041696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.041696 (E_RNA) where: Base-Base interactions energy: -73.156 where: short stacking energy: -38.271 Base-Backbone interact. energy: 1.401 local terms energy: -120.287098 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -195.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.093715 (E_RNA) where: Base-Base interactions energy: -69.680 where: short stacking energy: -55.819 Base-Backbone interact. energy: -1.652 local terms energy: -123.761524 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: 6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -715.976308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.976308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.976308 (E_RNA) where: Base-Base interactions energy: -456.909 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.087 local terms energy: -258.980891 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -682.134749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.134749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.134749 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -201.642 Base-Backbone interact. energy: -1.557 local terms energy: -242.987240 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -666.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.912395 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -195.540 Base-Backbone interact. energy: -0.536 local terms energy: -247.023540 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -645.064043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.064043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.064043 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.273 local terms energy: -227.460246 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -55.973 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: 145 Temperature: 1.100000 Total energy: -582.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491246 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -155.950 Base-Backbone interact. energy: 0.144 local terms energy: -214.057841 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -408.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.539065 (E_RNA) where: Base-Base interactions energy: -238.582 where: short stacking energy: -112.540 Base-Backbone interact. energy: 1.739 local terms energy: -171.696100 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -27.127 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -381.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925628 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.065 local terms energy: -161.926272 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -218.614801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.614801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.614801 (E_RNA) where: Base-Base interactions energy: -90.576 where: short stacking energy: -50.647 Base-Backbone interact. energy: 0.798 local terms energy: -128.836942 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: 6.307 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -211.468770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.468770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.468770 (E_RNA) where: Base-Base interactions energy: -88.461 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.181 local terms energy: -122.826971 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -195.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.526260 (E_RNA) where: Base-Base interactions energy: -72.541 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.971 local terms energy: -122.014243 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -709.524734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.524734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.524734 (E_RNA) where: Base-Base interactions energy: -462.946 where: short stacking energy: -199.718 Base-Backbone interact. energy: 0.108 local terms energy: -246.686075 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -701.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.260946 (E_RNA) where: Base-Base interactions energy: -458.766 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.239 local terms energy: -242.256008 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -661.504605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.504605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.504605 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -197.164 Base-Backbone interact. energy: -2.398 local terms energy: -233.879788 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -60.136 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -624.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.333338 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.475 local terms energy: -229.459764 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -533.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509772 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.320 local terms energy: -176.238861 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -41.993 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -394.597491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597491 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.184 local terms energy: -170.181857 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -386.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.433118 (E_RNA) where: Base-Base interactions energy: -211.128 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.487 local terms energy: -174.817959 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -18.140 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -204.950971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.950971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.950971 (E_RNA) where: Base-Base interactions energy: -66.339 where: short stacking energy: -48.507 Base-Backbone interact. energy: 1.858 local terms energy: -140.469545 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -216.808594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.808594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.808594 (E_RNA) where: Base-Base interactions energy: -85.854 where: short stacking energy: -62.382 Base-Backbone interact. energy: -0.176 local terms energy: -130.778505 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: 1.801 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -179.136333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.136333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.136333 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.333 local terms energy: -118.344382 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: 8.792 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -704.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.220906 (E_RNA) where: Base-Base interactions energy: -462.454 where: short stacking energy: -185.269 Base-Backbone interact. energy: 0.480 local terms energy: -242.246849 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -61.306 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -692.640178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.640178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.640178 (E_RNA) where: Base-Base interactions energy: -452.477 where: short stacking energy: -202.740 Base-Backbone interact. energy: -1.193 local terms energy: -238.970418 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -650.390989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.390989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.390989 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -195.748 Base-Backbone interact. energy: -1.468 local terms energy: -223.488245 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -622.443171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.443171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443171 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -178.820 Base-Backbone interact. energy: -2.182 local terms energy: -233.491189 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -522.829783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829783 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.670 local terms energy: -187.713067 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -35.189 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: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -413.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.086573 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -94.053 Base-Backbone interact. energy: 0.040 local terms energy: -183.687310 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -25.595 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: 147 Temperature: 1.200000 Total energy: -375.454050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.454050 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -88.494 Base-Backbone interact. energy: -2.065 local terms energy: -178.607484 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -23.582 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -223.130340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.130340 (E_RNA) where: Base-Base interactions energy: -77.346 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.258 local terms energy: -145.526098 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: 5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -200.239328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.239328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.239328 (E_RNA) where: Base-Base interactions energy: -63.826 where: short stacking energy: -46.064 Base-Backbone interact. energy: 0.560 local terms energy: -136.973676 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: 7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -180.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.228430 (E_RNA) where: Base-Base interactions energy: -64.910 where: short stacking energy: -49.979 Base-Backbone interact. energy: 0.377 local terms energy: -115.694798 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -691.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.587522 (E_RNA) where: Base-Base interactions energy: -453.142 where: short stacking energy: -185.876 Base-Backbone interact. energy: 0.561 local terms energy: -239.005956 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -692.836995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.836995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.836995 (E_RNA) where: Base-Base interactions energy: -450.947 where: short stacking energy: -214.036 Base-Backbone interact. energy: -0.400 local terms energy: -241.489797 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -672.823755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.823755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.823755 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -191.119 Base-Backbone interact. energy: -0.850 local terms energy: -236.003692 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -66.293 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -614.695223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.695223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695223 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -185.638 Base-Backbone interact. energy: -0.980 local terms energy: -222.348456 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -57.880 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -493.145262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145262 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -123.926 Base-Backbone interact. energy: 0.177 local terms energy: -193.906804 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -412.300899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.300899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.300899 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.649 local terms energy: -172.825941 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -389.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.137323 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -107.229 Base-Backbone interact. energy: -1.090 local terms energy: -157.077313 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -206.633035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.633035 (E_RNA) where: Base-Base interactions energy: -74.277 where: short stacking energy: -64.098 Base-Backbone interact. energy: 0.106 local terms energy: -132.461457 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.010 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -190.671171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.671171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671171 (E_RNA) where: Base-Base interactions energy: -55.623 where: short stacking energy: -45.113 Base-Backbone interact. energy: 0.602 local terms energy: -135.649737 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -181.561297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.561297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561297 (E_RNA) where: Base-Base interactions energy: -57.492 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.976 local terms energy: -123.093375 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: 13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -685.752498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.752498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.752498 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -194.857 Base-Backbone interact. energy: 1.386 local terms energy: -240.689410 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -698.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.656719 (E_RNA) where: Base-Base interactions energy: -456.947 where: short stacking energy: -215.960 Base-Backbone interact. energy: 0.070 local terms energy: -241.779671 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -649.716344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.716344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716344 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.330 local terms energy: -235.699198 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -61.632 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -642.391130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.391130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391130 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -197.691 Base-Backbone interact. energy: -1.538 local terms energy: -227.867936 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -504.234938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234938 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -119.665 Base-Backbone interact. energy: -1.844 local terms energy: -199.542447 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -444.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.825721 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.593 local terms energy: -176.811529 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -380.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685075 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -105.072 Base-Backbone interact. energy: 0.715 local terms energy: -159.958138 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -216.514012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.514012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.514012 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -59.084 Base-Backbone interact. energy: -1.194 local terms energy: -129.989958 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -225.179779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.179779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179779 (E_RNA) where: Base-Base interactions energy: -85.078 where: short stacking energy: -58.705 Base-Backbone interact. energy: -1.485 local terms energy: -138.616443 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -2.118 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -190.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150492 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -51.510 Base-Backbone interact. energy: 4.839 local terms energy: -138.847135 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -710.038751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.038751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.038751 (E_RNA) where: Base-Base interactions energy: -455.233 where: short stacking energy: -217.891 Base-Backbone interact. energy: -0.173 local terms energy: -254.633133 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -690.635993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.635993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.635993 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -207.261 Base-Backbone interact. energy: -0.214 local terms energy: -242.489883 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -71.471 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -630.537142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.537142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.537142 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -192.670 Base-Backbone interact. energy: -2.955 local terms energy: -209.450282 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -616.121280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.121280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.121280 (E_RNA) where: Base-Base interactions energy: -386.813 where: short stacking energy: -187.952 Base-Backbone interact. energy: -0.442 local terms energy: -228.866478 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -472.696204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.696204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.696204 (E_RNA) where: Base-Base interactions energy: -291.300 where: short stacking energy: -111.368 Base-Backbone interact. energy: -1.711 local terms energy: -179.685244 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -431.531047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.531047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531047 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -106.477 Base-Backbone interact. energy: -1.458 local terms energy: -171.298470 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -19.429 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -418.502501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.502501 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.775 local terms energy: -166.443397 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -23.600 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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -215.792273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.792273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792273 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.474 local terms energy: -116.694362 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -208.647023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.647023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.647023 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -59.373 Base-Backbone interact. energy: 3.110 local terms energy: -135.636473 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -4.296 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -183.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.065368 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -48.657 Base-Backbone interact. energy: 1.441 local terms energy: -130.374748 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -703.517981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.517981 (E_RNA) where: Base-Base interactions energy: -456.467 where: short stacking energy: -208.796 Base-Backbone interact. energy: 0.127 local terms energy: -247.177269 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -677.295057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.295057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.295057 (E_RNA) where: Base-Base interactions energy: -453.399 where: short stacking energy: -200.487 Base-Backbone interact. energy: -0.849 local terms energy: -223.046491 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -652.738308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.738308 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -188.871 Base-Backbone interact. energy: -2.178 local terms energy: -228.723715 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -65.433 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -595.107009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107009 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.342 local terms energy: -223.279593 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -468.467015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.467015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.467015 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -127.083 Base-Backbone interact. energy: 1.587 local terms energy: -181.363653 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -402.348090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.348090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.348090 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.922 local terms energy: -163.837841 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -383.204563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.204563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.204563 (E_RNA) where: Base-Base interactions energy: -224.579 where: short stacking energy: -111.715 Base-Backbone interact. energy: -1.199 local terms energy: -157.426470 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -20.130 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -198.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.511604 (E_RNA) where: Base-Base interactions energy: -81.213 where: short stacking energy: -69.421 Base-Backbone interact. energy: 0.239 local terms energy: -117.537176 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.861 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -194.433403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.433403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.433403 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -49.850 Base-Backbone interact. energy: 0.669 local terms energy: -128.520154 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: 11.757 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -190.187458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.187458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.187458 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -57.700 Base-Backbone interact. energy: 2.610 local terms energy: -130.468934 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -706.657991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.657991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.657991 (E_RNA) where: Base-Base interactions energy: -460.300 where: short stacking energy: -198.665 Base-Backbone interact. energy: -0.513 local terms energy: -245.844954 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -678.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.505652 (E_RNA) where: Base-Base interactions energy: -459.278 where: short stacking energy: -192.910 Base-Backbone interact. energy: -0.303 local terms energy: -218.924555 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -632.161505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.161505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.161505 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.232 local terms energy: -230.880217 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -62.138 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -658.421542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.421542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.421542 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -181.774 Base-Backbone interact. energy: 0.533 local terms energy: -235.313788 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -447.716484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.716484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.716484 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -120.944 Base-Backbone interact. energy: -1.286 local terms energy: -190.546616 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -449.750019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.750019 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -119.010 Base-Backbone interact. energy: -3.446 local terms energy: -162.257605 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.720 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -390.860378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860378 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -117.316 Base-Backbone interact. energy: -1.000 local terms energy: -149.371902 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -23.763 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -204.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577589 (E_RNA) where: Base-Base interactions energy: -71.947 where: short stacking energy: -42.475 Base-Backbone interact. energy: 1.236 local terms energy: -133.866537 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -200.313831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.313831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313831 (E_RNA) where: Base-Base interactions energy: -61.983 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.653 local terms energy: -137.677585 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -182.469794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.469794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.469794 (E_RNA) where: Base-Base interactions energy: -61.926 where: short stacking energy: -45.095 Base-Backbone interact. energy: -2.839 local terms energy: -117.704659 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -690.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.734712 (E_RNA) where: Base-Base interactions energy: -455.871 where: short stacking energy: -201.787 Base-Backbone interact. energy: -1.249 local terms energy: -233.614487 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -68.329 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -683.898342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.898342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.898342 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -206.066 Base-Backbone interact. energy: -1.028 local terms energy: -234.725321 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -648.062133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.062133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.062133 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.788 local terms energy: -238.437401 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -59.566 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: 153 Temperature: 1.050000 Total energy: -630.702347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.702347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.702347 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -187.275 Base-Backbone interact. energy: -2.072 local terms energy: -215.461174 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -490.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050736 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.312 local terms energy: -199.376843 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -437.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.534842 (E_RNA) where: Base-Base interactions energy: -267.648 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.008 local terms energy: -169.878971 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -32.339 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -378.358996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358996 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -110.350 Base-Backbone interact. energy: 2.009 local terms energy: -165.066848 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -217.192705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.192705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.192705 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -47.313 Base-Backbone interact. energy: 0.282 local terms energy: -154.642330 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -211.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.700445 (E_RNA) where: Base-Base interactions energy: -77.158 where: short stacking energy: -54.181 Base-Backbone interact. energy: -0.662 local terms energy: -133.880742 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.513 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -184.092326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.092326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.092326 (E_RNA) where: Base-Base interactions energy: -54.740 where: short stacking energy: -38.011 Base-Backbone interact. energy: -1.494 local terms energy: -127.857842 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: 13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -722.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.054942 (E_RNA) where: Base-Base interactions energy: -473.353 where: short stacking energy: -208.710 Base-Backbone interact. energy: 0.004 local terms energy: -248.706735 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -691.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.435202 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -203.551 Base-Backbone interact. energy: -0.762 local terms energy: -239.858253 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -650.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.410247 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -186.406 Base-Backbone interact. energy: -2.155 local terms energy: -228.646131 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -617.120179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.120179 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -179.470 Base-Backbone interact. energy: -1.624 local terms energy: -226.211323 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -56.982 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -454.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.561871 (E_RNA) where: Base-Base interactions energy: -276.665 where: short stacking energy: -126.633 Base-Backbone interact. energy: 0.794 local terms energy: -178.691032 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -31.171 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -426.873936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.873936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.873936 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.402 local terms energy: -174.570163 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -24.048 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -364.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.890805 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -96.819 Base-Backbone interact. energy: -1.991 local terms energy: -157.558522 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -235.467330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.467330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.467330 (E_RNA) where: Base-Base interactions energy: -89.028 where: short stacking energy: -69.640 Base-Backbone interact. energy: -1.026 local terms energy: -145.413162 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -2.903 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -194.460694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.460694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.460694 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -56.766 Base-Backbone interact. energy: 0.268 local terms energy: -128.380382 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.313 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -195.771882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.771882 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -42.391 Base-Backbone interact. energy: 0.075 local terms energy: -132.832411 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: 5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -707.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.689959 (E_RNA) where: Base-Base interactions energy: -463.416 where: short stacking energy: -218.528 Base-Backbone interact. energy: -1.356 local terms energy: -242.917910 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -70.033 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -665.403883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.403883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.403883 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -178.347 Base-Backbone interact. energy: -2.280 local terms energy: -229.248887 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -669.967826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.967826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.967826 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.641 local terms energy: -238.677493 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -605.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513301 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -180.798 Base-Backbone interact. energy: 0.241 local terms energy: -197.990149 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -507.665604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.665604 (E_RNA) where: Base-Base interactions energy: -310.955 where: short stacking energy: -129.037 Base-Backbone interact. energy: -3.203 local terms energy: -193.507625 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -31.527 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -403.418056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418056 (E_RNA) where: Base-Base interactions energy: -228.035 where: short stacking energy: -97.175 Base-Backbone interact. energy: -1.201 local terms energy: -174.182024 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -16.285 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -359.190532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.190532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.190532 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -91.525 Base-Backbone interact. energy: -1.982 local terms energy: -166.993342 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -232.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.249038 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -66.570 Base-Backbone interact. energy: -1.917 local terms energy: -139.626888 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -201.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062895 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.948 local terms energy: -127.359483 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -189.430793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.430793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.430793 (E_RNA) where: Base-Base interactions energy: -62.973 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.967 local terms energy: -125.490611 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.344 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -692.570817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.570817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.570817 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -209.769 Base-Backbone interact. energy: -0.441 local terms energy: -222.185962 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -674.914582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.914582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.914582 (E_RNA) where: Base-Base interactions energy: -450.636 where: short stacking energy: -201.984 Base-Backbone interact. energy: -2.320 local terms energy: -221.958603 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -685.228542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.228542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.228542 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -185.883 Base-Backbone interact. energy: -1.596 local terms energy: -250.502365 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -71.539 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -606.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280044 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -189.646 Base-Backbone interact. energy: -0.565 local terms energy: -220.865689 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.119227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119227 (E_RNA) where: Base-Base interactions energy: -353.142 where: short stacking energy: -146.667 Base-Backbone interact. energy: -1.400 local terms energy: -181.577100 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -425.498144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.498144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498144 (E_RNA) where: Base-Base interactions energy: -251.607 where: short stacking energy: -121.009 Base-Backbone interact. energy: 0.279 local terms energy: -174.169777 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -356.808639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808639 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -98.473 Base-Backbone interact. energy: 2.696 local terms energy: -155.985647 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -217.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.279521 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.412 local terms energy: -154.246858 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -202.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.197707 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.327 local terms energy: -146.779232 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -13.172 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -174.617680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.617680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617680 (E_RNA) where: Base-Base interactions energy: -67.424 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.624 local terms energy: -106.569634 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -718.510772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.510772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.510772 (E_RNA) where: Base-Base interactions energy: -470.074 where: short stacking energy: -205.838 Base-Backbone interact. energy: -0.379 local terms energy: -248.057438 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -707.701724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.701724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.701724 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -208.378 Base-Backbone interact. energy: 0.182 local terms energy: -246.099609 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -645.182202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.182202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.182202 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -172.674 Base-Backbone interact. energy: -1.222 local terms energy: -223.824546 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -56.744 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -597.511880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511880 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -170.098 Base-Backbone interact. energy: -1.484 local terms energy: -198.556205 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -485.076092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.076092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076092 (E_RNA) where: Base-Base interactions energy: -303.637 where: short stacking energy: -131.727 Base-Backbone interact. energy: -1.785 local terms energy: -179.653727 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -414.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.150113 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.832 local terms energy: -180.379884 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -352.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207442 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.867 local terms energy: -143.279815 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -200.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.086572 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -52.958 Base-Backbone interact. energy: -1.516 local terms energy: -147.650762 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -201.786468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.786468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.786468 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.537 local terms energy: -138.285525 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 7.683 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -182.004506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.004506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.004506 (E_RNA) where: Base-Base interactions energy: -76.043 where: short stacking energy: -47.267 Base-Backbone interact. energy: 3.599 local terms energy: -109.560738 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: 27.019 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -705.954156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954156 (E_RNA) where: Base-Base interactions energy: -448.824 where: short stacking energy: -202.401 Base-Backbone interact. energy: -1.396 local terms energy: -255.734451 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -75.146 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: 158 Temperature: 0.950000 Total energy: -701.618958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.618958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.618958 (E_RNA) where: Base-Base interactions energy: -459.377 where: short stacking energy: -207.376 Base-Backbone interact. energy: 0.408 local terms energy: -242.650670 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -72.293 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -636.307257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.307257 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -182.561 Base-Backbone interact. energy: -0.559 local terms energy: -219.319244 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -58.047 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -609.214008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214008 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.453 local terms energy: -229.764595 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -56.706 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: 158 Temperature: 1.100000 Total energy: -501.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255928 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -128.124 Base-Backbone interact. energy: 1.891 local terms energy: -196.868524 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -390.058670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.058670 (E_RNA) where: Base-Base interactions energy: -215.391 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.696 local terms energy: -173.971817 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -390.470969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.470969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470969 (E_RNA) where: Base-Base interactions energy: -218.511 where: short stacking energy: -98.569 Base-Backbone interact. energy: -1.486 local terms energy: -170.473416 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -236.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982922 (E_RNA) where: Base-Base interactions energy: -83.585 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.122 local terms energy: -153.276576 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -187.458009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.458009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.458009 (E_RNA) where: Base-Base interactions energy: -59.338 where: short stacking energy: -37.516 Base-Backbone interact. energy: 3.922 local terms energy: -132.042662 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: 14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -177.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.227064 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -42.304 Base-Backbone interact. energy: 1.705 local terms energy: -133.842318 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: 8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -675.239077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.239077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.239077 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -194.952 Base-Backbone interact. energy: -1.240 local terms energy: -239.605457 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -64.439 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -703.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.606254 (E_RNA) where: Base-Base interactions energy: -472.015 where: short stacking energy: -206.574 Base-Backbone interact. energy: -0.730 local terms energy: -230.861660 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -643.597633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.597633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.597633 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -188.821 Base-Backbone interact. energy: -0.881 local terms energy: -236.835358 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -608.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772564 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.898 local terms energy: -223.597599 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -493.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395341 (E_RNA) where: Base-Base interactions energy: -287.775 where: short stacking energy: -124.811 Base-Backbone interact. energy: 0.236 local terms energy: -205.856119 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -406.375301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.375301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.375301 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -93.813 Base-Backbone interact. energy: 0.938 local terms energy: -171.923790 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -405.018444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.018444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.018444 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -120.342 Base-Backbone interact. energy: 1.602 local terms energy: -168.172277 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.891 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -218.610966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.610966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.610966 (E_RNA) where: Base-Base interactions energy: -81.382 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.440 local terms energy: -136.788421 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -219.621907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.621907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.621907 (E_RNA) where: Base-Base interactions energy: -84.791 where: short stacking energy: -59.697 Base-Backbone interact. energy: 2.035 local terms energy: -136.865673 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -25.201 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -175.097484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.097484 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.595 local terms energy: -123.573247 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -27.957 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -720.907686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.907686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.907686 (E_RNA) where: Base-Base interactions energy: -472.428 where: short stacking energy: -206.565 Base-Backbone interact. energy: 0.462 local terms energy: -248.942393 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -669.900609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.900609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.900609 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -198.693 Base-Backbone interact. energy: -1.677 local terms energy: -222.717395 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -646.799353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.799353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.799353 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -178.329 Base-Backbone interact. energy: -1.060 local terms energy: -216.536446 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -607.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756435 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -171.059 Base-Backbone interact. energy: -1.483 local terms energy: -216.877241 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -509.324173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324173 (E_RNA) where: Base-Base interactions energy: -316.796 where: short stacking energy: -153.760 Base-Backbone interact. energy: -1.435 local terms energy: -191.092700 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -394.128030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128030 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -92.272 Base-Backbone interact. energy: -1.187 local terms energy: -170.417267 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -382.926880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.926880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.926880 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.502 local terms energy: -163.002510 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -204.512560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512560 (E_RNA) where: Base-Base interactions energy: -78.083 where: short stacking energy: -54.890 Base-Backbone interact. energy: -1.572 local terms energy: -124.858253 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: 4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -192.774903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.774903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.774903 (E_RNA) where: Base-Base interactions energy: -73.380 where: short stacking energy: -48.574 Base-Backbone interact. energy: -1.007 local terms energy: -118.387774 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: 7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -186.645206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.645206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.645206 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.185 local terms energy: -120.796676 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: 2.774 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -735.758792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.758792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.758792 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -223.756 Base-Backbone interact. energy: -1.156 local terms energy: -252.614413 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -67.437 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -692.949754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.949754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.949754 (E_RNA) where: Base-Base interactions energy: -454.878 where: short stacking energy: -195.208 Base-Backbone interact. energy: -2.988 local terms energy: -235.084010 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -657.865020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.865020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.865020 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -201.145 Base-Backbone interact. energy: 0.858 local terms energy: -231.481578 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -624.689975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.689975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.689975 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -178.058 Base-Backbone interact. energy: -1.236 local terms energy: -231.284685 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -62.942 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -509.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.025541 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -147.367 Base-Backbone interact. energy: -1.549 local terms energy: -195.354040 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -39.626 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -414.476841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.476841 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.370 local terms energy: -185.629600 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -34.983 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -394.814396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814396 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.348 local terms energy: -153.704267 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -208.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.514173 (E_RNA) where: Base-Base interactions energy: -83.284 where: short stacking energy: -62.906 Base-Backbone interact. energy: 2.255 local terms energy: -127.484613 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: 8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -204.766211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.766211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.766211 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.880 local terms energy: -135.432556 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -209.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349982 (E_RNA) where: Base-Base interactions energy: -75.680 where: short stacking energy: -63.788 Base-Backbone interact. energy: 2.365 local terms energy: -136.034537 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -4.358 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -709.441042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.441042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.441042 (E_RNA) where: Base-Base interactions energy: -464.699 where: short stacking energy: -201.353 Base-Backbone interact. energy: -0.820 local terms energy: -243.922253 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -63.822 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -695.890716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.890716 (E_RNA) where: Base-Base interactions energy: -458.951 where: short stacking energy: -217.842 Base-Backbone interact. energy: -1.112 local terms energy: -235.828491 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -677.776724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.776724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.776724 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -208.500 Base-Backbone interact. energy: 0.235 local terms energy: -242.489548 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -623.683429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.683429 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -183.074 Base-Backbone interact. energy: -1.326 local terms energy: -209.935638 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -477.269780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.269780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.269780 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -120.492 Base-Backbone interact. energy: 0.886 local terms energy: -190.853014 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -37.885 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -451.903360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.903360 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.996 local terms energy: -189.620083 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -29.998 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -380.661402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661402 (E_RNA) where: Base-Base interactions energy: -215.085 where: short stacking energy: -100.657 Base-Backbone interact. energy: -1.623 local terms energy: -163.953841 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -238.218008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.218008 (E_RNA) where: Base-Base interactions energy: -101.465 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.982 local terms energy: -135.771537 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -211.959431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.959431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.959431 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.499 local terms energy: -130.180587 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -9.539 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -186.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.285441 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -37.068 Base-Backbone interact. energy: -1.630 local terms energy: -117.884671 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -13.055 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -740.814223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.814223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.814223 (E_RNA) where: Base-Base interactions energy: -507.796 where: short stacking energy: -214.002 Base-Backbone interact. energy: -1.181 local terms energy: -231.837086 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -57.277 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -679.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.640650 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -201.041 Base-Backbone interact. energy: 0.212 local terms energy: -242.938013 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -652.333876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.333876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333876 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -191.697 Base-Backbone interact. energy: -0.599 local terms energy: -220.730363 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -618.908165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.908165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.908165 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -175.024 Base-Backbone interact. energy: -1.476 local terms energy: -217.349462 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -463.889585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.889585 (E_RNA) where: Base-Base interactions energy: -279.596 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.823 local terms energy: -183.470254 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -440.307959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.307959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.307959 (E_RNA) where: Base-Base interactions energy: -266.475 where: short stacking energy: -114.453 Base-Backbone interact. energy: -3.770 local terms energy: -170.062754 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -417.018922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.018922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.018922 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -126.180 Base-Backbone interact. energy: 0.043 local terms energy: -166.649467 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -208.015728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.015728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015728 (E_RNA) where: Base-Base interactions energy: -65.987 where: short stacking energy: -58.695 Base-Backbone interact. energy: -1.333 local terms energy: -140.695688 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -2.234 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -205.615883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.615883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.615883 (E_RNA) where: Base-Base interactions energy: -69.933 where: short stacking energy: -43.612 Base-Backbone interact. energy: 0.044 local terms energy: -135.727196 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: 11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -189.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.449619 (E_RNA) where: Base-Base interactions energy: -68.108 where: short stacking energy: -45.447 Base-Backbone interact. energy: 0.457 local terms energy: -121.798048 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -707.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.892918 (E_RNA) where: Base-Base interactions energy: -461.729 where: short stacking energy: -199.117 Base-Backbone interact. energy: 0.143 local terms energy: -246.307503 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -670.263096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.263096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.263096 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -198.262 Base-Backbone interact. energy: -1.432 local terms energy: -233.028923 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -658.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.662611 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -190.013 Base-Backbone interact. energy: 0.071 local terms energy: -229.414883 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -60.544 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: 164 Temperature: 1.050000 Total energy: -610.302837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302837 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -179.659 Base-Backbone interact. energy: -0.698 local terms energy: -206.994578 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.471 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -487.691269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.691269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691269 (E_RNA) where: Base-Base interactions energy: -296.062 where: short stacking energy: -133.066 Base-Backbone interact. energy: -1.059 local terms energy: -190.570747 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -438.552852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.552852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.552852 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.900 local terms energy: -175.137336 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -26.387 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -390.584147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584147 (E_RNA) where: Base-Base interactions energy: -222.799 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.664 local terms energy: -167.121017 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -224.700052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700052 (E_RNA) where: Base-Base interactions energy: -100.135 where: short stacking energy: -60.361 Base-Backbone interact. energy: -1.574 local terms energy: -122.990974 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: 13.099 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -220.360005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.360005 (E_RNA) where: Base-Base interactions energy: -74.379 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.781 local terms energy: -145.199447 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -201.530936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530936 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -59.955 Base-Backbone interact. energy: 1.389 local terms energy: -116.425755 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -712.387768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.387768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.387768 (E_RNA) where: Base-Base interactions energy: -460.670 where: short stacking energy: -218.962 Base-Backbone interact. energy: -1.159 local terms energy: -250.558078 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -678.117082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.117082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.117082 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -187.813 Base-Backbone interact. energy: -0.131 local terms energy: -235.252464 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -632.132242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.132242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.132242 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.934 local terms energy: -220.868618 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -52.047 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -622.842446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.842446 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -174.165 Base-Backbone interact. energy: 0.621 local terms energy: -219.810900 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -467.147869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147869 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.634 local terms energy: -191.746243 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -28.930 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -405.700008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.700008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.700008 (E_RNA) where: Base-Base interactions energy: -231.438 where: short stacking energy: -108.855 Base-Backbone interact. energy: -0.337 local terms energy: -173.924234 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -397.546988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.546988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546988 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -120.596 Base-Backbone interact. energy: -1.159 local terms energy: -159.995143 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.664 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -223.318118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318118 (E_RNA) where: Base-Base interactions energy: -82.362 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.382 local terms energy: -140.574341 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -195.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.448030 (E_RNA) where: Base-Base interactions energy: -65.395 where: short stacking energy: -41.033 Base-Backbone interact. energy: -1.431 local terms energy: -128.622069 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: 1.294 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: 165 Temperature: 1.350000 Total energy: -188.482344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.482344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.482344 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.557 local terms energy: -127.556550 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -719.099589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.099589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.099589 (E_RNA) where: Base-Base interactions energy: -469.014 where: short stacking energy: -213.475 Base-Backbone interact. energy: -2.578 local terms energy: -247.507642 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -671.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.307492 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.245 local terms energy: -220.279508 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -658.506403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.506403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.506403 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -200.950 Base-Backbone interact. energy: -0.014 local terms energy: -220.508635 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -66.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -609.174104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174104 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.976 local terms energy: -222.956350 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -491.347572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347572 (E_RNA) where: Base-Base interactions energy: -312.846 where: short stacking energy: -132.846 Base-Backbone interact. energy: -1.766 local terms energy: -176.735732 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.974 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -407.504932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.504932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.504932 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -105.354 Base-Backbone interact. energy: 0.067 local terms energy: -176.060468 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -15.859 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -388.346734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346734 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -98.935 Base-Backbone interact. energy: 2.951 local terms energy: -174.928144 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -21.397 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -224.142897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142897 (E_RNA) where: Base-Base interactions energy: -109.501 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.131 local terms energy: -114.511086 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: 1.534 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -199.732571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.732571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732571 (E_RNA) where: Base-Base interactions energy: -69.974 where: short stacking energy: -41.538 Base-Backbone interact. energy: -1.776 local terms energy: -127.983011 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -191.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834857 (E_RNA) where: Base-Base interactions energy: -60.434 where: short stacking energy: -55.799 Base-Backbone interact. energy: 3.455 local terms energy: -134.856434 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -712.438761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438761 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -208.252 Base-Backbone interact. energy: -3.216 local terms energy: -238.584857 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -67.667 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -692.758280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.758280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.758280 (E_RNA) where: Base-Base interactions energy: -456.472 where: short stacking energy: -216.906 Base-Backbone interact. energy: -1.118 local terms energy: -235.168053 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -62.374 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -635.559367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.559367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559367 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.169 local terms energy: -224.878462 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -605.394196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.394196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.394196 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.892 local terms energy: -213.621528 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -484.669870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669870 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -126.592 Base-Backbone interact. energy: -2.271 local terms energy: -187.873661 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -394.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.874291 (E_RNA) where: Base-Base interactions energy: -215.098 where: short stacking energy: -108.469 Base-Backbone interact. energy: -1.250 local terms energy: -178.525856 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -389.791386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.791386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.791386 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -114.830 Base-Backbone interact. energy: 0.898 local terms energy: -169.394650 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -225.201121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201121 (E_RNA) where: Base-Base interactions energy: -92.757 where: short stacking energy: -49.378 Base-Backbone interact. energy: -2.814 local terms energy: -129.630288 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 8.712 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -199.502657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502657 (E_RNA) where: Base-Base interactions energy: -64.598 where: short stacking energy: -57.804 Base-Backbone interact. energy: 0.957 local terms energy: -135.861171 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: 7.829 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -228.651330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.651330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.651330 (E_RNA) where: Base-Base interactions energy: -104.282 where: short stacking energy: -63.649 Base-Backbone interact. energy: 0.642 local terms energy: -125.010826 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -702.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.716723 (E_RNA) where: Base-Base interactions energy: -462.521 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.132 local terms energy: -240.063199 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -667.659339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.659339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.659339 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -201.993 Base-Backbone interact. energy: -0.213 local terms energy: -223.768483 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -661.705340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.705340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.705340 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -187.610 Base-Backbone interact. energy: -1.590 local terms energy: -229.568617 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -612.517733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.517733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.517733 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.667 local terms energy: -203.607500 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -46.602 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -490.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767007 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -152.965 Base-Backbone interact. energy: -1.357 local terms energy: -196.966817 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -34.282 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -431.577920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.577920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.577920 (E_RNA) where: Base-Base interactions energy: -270.432 where: short stacking energy: -107.838 Base-Backbone interact. energy: 0.886 local terms energy: -162.031875 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -18.708 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -374.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364999 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.818 local terms energy: -178.428122 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -24.621 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -261.725656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725656 (E_RNA) where: Base-Base interactions energy: -137.838 where: short stacking energy: -62.309 Base-Backbone interact. energy: 0.294 local terms energy: -124.182496 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -8.451 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -241.560892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.560892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.560892 (E_RNA) where: Base-Base interactions energy: -116.728 where: short stacking energy: -66.914 Base-Backbone interact. energy: 0.151 local terms energy: -124.984203 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -188.809487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.809487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.809487 (E_RNA) where: Base-Base interactions energy: -63.225 where: short stacking energy: -46.459 Base-Backbone interact. energy: 2.526 local terms energy: -128.110381 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -14.500 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -676.212792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.212792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212792 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -197.660 Base-Backbone interact. energy: -1.253 local terms energy: -239.069586 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -65.813 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -688.555707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.555707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.555707 (E_RNA) where: Base-Base interactions energy: -455.025 where: short stacking energy: -202.194 Base-Backbone interact. energy: 0.119 local terms energy: -233.649739 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -658.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.103530 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -196.511 Base-Backbone interact. energy: -1.613 local terms energy: -225.444647 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -625.414591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414591 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -184.463 Base-Backbone interact. energy: -0.414 local terms energy: -206.456646 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -495.120918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120918 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.861 local terms energy: -199.234812 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -454.946006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.946006 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -115.757 Base-Backbone interact. energy: -1.932 local terms energy: -197.327051 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -386.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565462 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.120 local terms energy: -165.542793 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -22.351 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -247.415570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415570 (E_RNA) where: Base-Base interactions energy: -111.713 where: short stacking energy: -62.796 Base-Backbone interact. energy: 0.348 local terms energy: -136.050380 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -279.603925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.603925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.603925 (E_RNA) where: Base-Base interactions energy: -136.131 where: short stacking energy: -63.459 Base-Backbone interact. energy: -1.839 local terms energy: -141.634531 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -19.710 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -181.114080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114080 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -52.433 Base-Backbone interact. energy: 1.196 local terms energy: -119.150926 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: 9.280 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -690.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.786292 (E_RNA) where: Base-Base interactions energy: -454.010 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.650 local terms energy: -236.126883 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -62.176 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -680.116925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.116925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.116925 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -193.516 Base-Backbone interact. energy: -1.434 local terms energy: -232.888164 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -627.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.127268 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -178.057 Base-Backbone interact. energy: -0.347 local terms energy: -228.767457 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -644.202515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.202515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.202515 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -189.445 Base-Backbone interact. energy: -1.765 local terms energy: -218.289188 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -513.719165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.719165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.719165 (E_RNA) where: Base-Base interactions energy: -315.786 where: short stacking energy: -155.505 Base-Backbone interact. energy: 0.895 local terms energy: -198.828865 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -39.396 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -428.007625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.007625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.007625 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -120.942 Base-Backbone interact. energy: -1.644 local terms energy: -169.257087 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -27.827 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -379.641885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641885 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -96.424 Base-Backbone interact. energy: 0.120 local terms energy: -147.879136 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -11.139 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: 170 Temperature: 1.250000 Total energy: -212.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.737429 (E_RNA) where: Base-Base interactions energy: -72.885 where: short stacking energy: -36.353 Base-Backbone interact. energy: 1.081 local terms energy: -140.933469 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: 9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -201.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.223799 (E_RNA) where: Base-Base interactions energy: -61.590 where: short stacking energy: -53.088 Base-Backbone interact. energy: -1.967 local terms energy: -137.667176 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -184.797495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.797495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.797495 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.500 local terms energy: -117.929266 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: 1.733 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -703.213735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.213735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.213735 (E_RNA) where: Base-Base interactions energy: -459.757 where: short stacking energy: -206.933 Base-Backbone interact. energy: -1.641 local terms energy: -241.816242 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -647.649947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.649947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.649947 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.052 local terms energy: -245.823606 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -666.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.382652 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -206.262 Base-Backbone interact. energy: -0.291 local terms energy: -243.454318 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -649.047698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.047698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.047698 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -195.388 Base-Backbone interact. energy: -1.393 local terms energy: -238.206544 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -521.861272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861272 (E_RNA) where: Base-Base interactions energy: -332.293 where: short stacking energy: -144.531 Base-Backbone interact. energy: 4.147 local terms energy: -193.714826 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -30.214 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -383.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.095929 (E_RNA) where: Base-Base interactions energy: -230.401 where: short stacking energy: -96.620 Base-Backbone interact. energy: -3.309 local terms energy: -149.385835 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -392.230524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230524 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.301 local terms energy: -156.376725 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -28.994 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -234.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098619 (E_RNA) where: Base-Base interactions energy: -108.659 where: short stacking energy: -57.386 Base-Backbone interact. energy: -1.097 local terms energy: -124.342211 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -207.404175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.404175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.404175 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -57.030 Base-Backbone interact. energy: -0.962 local terms energy: -130.846896 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: 2.204 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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -191.836461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.836461 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -49.048 Base-Backbone interact. energy: 0.405 local terms energy: -121.104037 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -696.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.371238 (E_RNA) where: Base-Base interactions energy: -479.606 where: short stacking energy: -188.587 Base-Backbone interact. energy: -0.292 local terms energy: -216.473152 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -678.278740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.278740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.278740 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -193.048 Base-Backbone interact. energy: 0.069 local terms energy: -242.531109 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -60.658 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: 172 Temperature: 1.000000 Total energy: -674.974093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.974093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.974093 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -195.566 Base-Backbone interact. energy: -3.264 local terms energy: -246.465018 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -634.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.178618 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -189.189 Base-Backbone interact. energy: -0.847 local terms energy: -216.816988 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -524.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815371 (E_RNA) where: Base-Base interactions energy: -338.525 where: short stacking energy: -162.353 Base-Backbone interact. energy: -1.714 local terms energy: -184.575954 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -408.306484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306484 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.096 local terms energy: -174.114155 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -388.633561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.633561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.633561 (E_RNA) where: Base-Base interactions energy: -222.132 where: short stacking energy: -109.127 Base-Backbone interact. energy: -1.237 local terms energy: -165.265050 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -220.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.216383 (E_RNA) where: Base-Base interactions energy: -92.961 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.576 local terms energy: -126.678513 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -213.430813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.430813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.430813 (E_RNA) where: Base-Base interactions energy: -93.182 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.111 local terms energy: -120.137808 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -185.037276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.037276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.037276 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -36.053 Base-Backbone interact. energy: -1.536 local terms energy: -127.258270 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: 12.404 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -692.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.801888 (E_RNA) where: Base-Base interactions energy: -469.058 where: short stacking energy: -190.366 Base-Backbone interact. energy: -1.361 local terms energy: -222.382391 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -57.630 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -664.040884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.040884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.040884 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.623 local terms energy: -239.071237 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -640.910593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.910593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.910593 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -195.059 Base-Backbone interact. energy: -0.563 local terms energy: -222.134748 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -605.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362933 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -173.959 Base-Backbone interact. energy: -1.748 local terms energy: -216.128195 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -525.043150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043150 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.519 local terms energy: -189.018375 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -397.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.259877 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.812 local terms energy: -168.723805 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -26.804 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -394.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.389924 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.436 local terms energy: -155.471248 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -16.655 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -193.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.058908 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -43.060 Base-Backbone interact. energy: -0.982 local terms energy: -122.003962 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.340 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -191.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.197410 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -50.995 Base-Backbone interact. energy: 0.324 local terms energy: -114.757587 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 8.637 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -188.678210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.678210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.678210 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -51.022 Base-Backbone interact. energy: -1.014 local terms energy: -125.614972 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -706.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.860566 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -208.289 Base-Backbone interact. energy: -1.137 local terms energy: -255.549229 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -674.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100733 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -205.292 Base-Backbone interact. energy: -1.664 local terms energy: -233.754076 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -61.709 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -620.600834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.600834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.600834 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.556 local terms energy: -210.512850 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -613.580063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580063 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.738 local terms energy: -207.844513 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -56.493 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -498.251388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.251388 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -146.257 Base-Backbone interact. energy: -1.481 local terms energy: -181.651597 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -388.808268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.808268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.808268 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.998 local terms energy: -177.352469 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -396.423258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.423258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.423258 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.463 local terms energy: -188.279966 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -209.776152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.776152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.776152 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -63.761 Base-Backbone interact. energy: -1.207 local terms energy: -137.966480 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: 4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -201.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.132884 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -65.844 Base-Backbone interact. energy: 1.045 local terms energy: -126.014302 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: 3.134 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -182.090132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.090132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.090132 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -38.831 Base-Backbone interact. energy: -1.884 local terms energy: -109.566252 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -687.926332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.926332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.926332 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -199.448 Base-Backbone interact. energy: -1.028 local terms energy: -253.477249 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -73.437 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -682.942643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.942643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.942643 (E_RNA) where: Base-Base interactions energy: -447.200 where: short stacking energy: -189.832 Base-Backbone interact. energy: -2.144 local terms energy: -233.598644 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -63.776 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -649.223717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.223717 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -196.452 Base-Backbone interact. energy: -0.839 local terms energy: -229.790874 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -64.821 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: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -621.427010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.427010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.427010 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -185.564 Base-Backbone interact. energy: -0.799 local terms energy: -222.925000 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -456.956441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.956441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.956441 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -150.609 Base-Backbone interact. energy: 0.185 local terms energy: -183.555168 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -391.442621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.442621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.442621 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -110.065 Base-Backbone interact. energy: -2.645 local terms energy: -176.656012 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -390.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.148657 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -106.618 Base-Backbone interact. energy: -1.071 local terms energy: -168.569827 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -26.900 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -207.680473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.680473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.680473 (E_RNA) where: Base-Base interactions energy: -80.971 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.743 local terms energy: -125.966672 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: 13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -201.450419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.450419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.450419 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -49.603 Base-Backbone interact. energy: -1.199 local terms energy: -136.512834 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: 4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -178.168480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.168480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.168480 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -40.741 Base-Backbone interact. energy: 4.625 local terms energy: -131.474908 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -697.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.899594 (E_RNA) where: Base-Base interactions energy: -454.351 where: short stacking energy: -215.350 Base-Backbone interact. energy: -0.168 local terms energy: -243.380266 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -685.495829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.495829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.495829 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -197.017 Base-Backbone interact. energy: -1.318 local terms energy: -220.301632 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -60.174 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -661.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.758861 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -199.181 Base-Backbone interact. energy: 0.550 local terms energy: -210.809679 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -624.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.405151 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -187.435 Base-Backbone interact. energy: -1.202 local terms energy: -217.598006 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -460.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.773835 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -125.125 Base-Backbone interact. energy: -3.584 local terms energy: -187.604403 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -396.886735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886735 (E_RNA) where: Base-Base interactions energy: -231.572 where: short stacking energy: -126.280 Base-Backbone interact. energy: -1.646 local terms energy: -163.669219 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -18.659 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -368.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694860 (E_RNA) where: Base-Base interactions energy: -213.073 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.243 local terms energy: -155.378933 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -215.001205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.001205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.001205 (E_RNA) where: Base-Base interactions energy: -67.309 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.863 local terms energy: -146.829437 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -194.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971039 (E_RNA) where: Base-Base interactions energy: -71.940 where: short stacking energy: -67.502 Base-Backbone interact. energy: 0.271 local terms energy: -123.301705 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -196.642122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.642122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.642122 (E_RNA) where: Base-Base interactions energy: -70.260 where: short stacking energy: -58.385 Base-Backbone interact. energy: 1.113 local terms energy: -127.495166 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: 0.967 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -698.572924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.572924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.572924 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -209.879 Base-Backbone interact. energy: -0.557 local terms energy: -251.256203 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -707.237287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.237287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.237287 (E_RNA) where: Base-Base interactions energy: -456.835 where: short stacking energy: -200.675 Base-Backbone interact. energy: -1.866 local terms energy: -248.535427 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -663.269218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.269218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.269218 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -189.113 Base-Backbone interact. energy: -2.461 local terms energy: -223.265908 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -613.023652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023652 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -177.181 Base-Backbone interact. energy: 1.189 local terms energy: -222.140811 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -485.625219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.625219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625219 (E_RNA) where: Base-Base interactions energy: -286.052 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.306 local terms energy: -199.267176 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -34.933 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -397.269544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.269544 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.982 local terms energy: -167.464565 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -12.429 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -359.968476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.968476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968476 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -97.047 Base-Backbone interact. energy: -1.279 local terms energy: -156.005089 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -11.936 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -272.383600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.383600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.383600 (E_RNA) where: Base-Base interactions energy: -120.140 where: short stacking energy: -57.073 Base-Backbone interact. energy: -1.559 local terms energy: -150.684248 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -197.818992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.818992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.818992 (E_RNA) where: Base-Base interactions energy: -66.826 where: short stacking energy: -58.578 Base-Backbone interact. energy: 2.180 local terms energy: -133.173693 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 2.668 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -191.190979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.190979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.190979 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.737 local terms energy: -142.635314 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: 8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -708.982223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.982223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982223 (E_RNA) where: Base-Base interactions energy: -461.748 where: short stacking energy: -212.790 Base-Backbone interact. energy: -0.394 local terms energy: -246.839835 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -71.704 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -686.127397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.127397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.127397 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -202.563 Base-Backbone interact. energy: -2.571 local terms energy: -231.666330 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -619.207869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.207869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.207869 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -184.481 Base-Backbone interact. energy: -1.419 local terms energy: -230.298011 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -63.184 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -634.613727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.613727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.613727 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -197.149 Base-Backbone interact. energy: -2.366 local terms energy: -213.162883 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -481.511575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511575 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -133.594 Base-Backbone interact. energy: -3.449 local terms energy: -172.780637 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -19.298 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -422.276181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.276181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.276181 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -124.503 Base-Backbone interact. energy: -2.384 local terms energy: -184.594588 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -22.428 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -362.262974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.262974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262974 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.615 local terms energy: -153.875930 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -15.484 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -266.815506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815506 (E_RNA) where: Base-Base interactions energy: -126.911 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.661 local terms energy: -139.243230 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -190.296677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.296677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296677 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -66.433 Base-Backbone interact. energy: -0.681 local terms energy: -110.317892 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: 9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -181.989116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.989116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.989116 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -45.855 Base-Backbone interact. energy: 2.735 local terms energy: -129.814846 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: 7.352 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -724.345874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.345874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.345874 (E_RNA) where: Base-Base interactions energy: -476.061 where: short stacking energy: -196.551 Base-Backbone interact. energy: -1.017 local terms energy: -247.267664 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -70.090 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -677.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.879065 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -198.023 Base-Backbone interact. energy: -2.423 local terms energy: -234.822768 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -625.214755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.214755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214755 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -193.289 Base-Backbone interact. energy: -0.656 local terms energy: -230.123366 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -54.138 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -623.087078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.087078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087078 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -180.297 Base-Backbone interact. energy: -0.072 local terms energy: -211.829607 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -55.485 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: 179 Temperature: 1.100000 Total energy: -543.386751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386751 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -151.540 Base-Backbone interact. energy: -1.445 local terms energy: -200.019719 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -372.640997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.640997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.640997 (E_RNA) where: Base-Base interactions energy: -214.139 where: short stacking energy: -85.909 Base-Backbone interact. energy: -2.409 local terms energy: -156.092882 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -27.658 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -438.525125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.525125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.525125 (E_RNA) where: Base-Base interactions energy: -268.826 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.161 local terms energy: -169.538641 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -27.709 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -289.255230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255230 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -67.694 Base-Backbone interact. energy: 2.131 local terms energy: -155.769872 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -250.763571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.763571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.763571 (E_RNA) where: Base-Base interactions energy: -109.457 where: short stacking energy: -63.711 Base-Backbone interact. energy: 1.959 local terms energy: -143.266293 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -206.878978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.878978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.878978 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.818 local terms energy: -132.182167 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -13.430 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -728.178526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.178526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.178526 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -199.880 Base-Backbone interact. energy: -2.648 local terms energy: -232.686413 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -63.967 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -680.448604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.448604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448604 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -196.811 Base-Backbone interact. energy: 1.531 local terms energy: -239.083287 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -645.222161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.222161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.222161 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -174.654 Base-Backbone interact. energy: -1.330 local terms energy: -231.024000 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -60.014 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -578.439747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439747 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -170.209 Base-Backbone interact. energy: -2.300 local terms energy: -200.726739 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -53.078 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -538.852435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852435 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.371 local terms energy: -184.276183 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -405.756738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.756738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.756738 (E_RNA) where: Base-Base interactions energy: -244.064 where: short stacking energy: -98.923 Base-Backbone interact. energy: -1.577 local terms energy: -160.115252 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -23.807 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -452.651498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.651498 (E_RNA) where: Base-Base interactions energy: -283.260 where: short stacking energy: -124.672 Base-Backbone interact. energy: 0.077 local terms energy: -169.468959 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -288.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.904370 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.499 local terms energy: -139.875822 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -28.287 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -251.586490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.586490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.586490 (E_RNA) where: Base-Base interactions energy: -128.102 where: short stacking energy: -82.215 Base-Backbone interact. energy: 0.881 local terms energy: -124.365917 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -187.189315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.189315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.189315 (E_RNA) where: Base-Base interactions energy: -73.639 where: short stacking energy: -62.817 Base-Backbone interact. energy: 0.538 local terms energy: -114.088649 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -735.103627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103627 (E_RNA) where: Base-Base interactions energy: -487.785 where: short stacking energy: -208.720 Base-Backbone interact. energy: -1.776 local terms energy: -245.541938 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -73.989 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -715.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.453851 (E_RNA) where: Base-Base interactions energy: -465.535 where: short stacking energy: -202.268 Base-Backbone interact. energy: -1.187 local terms energy: -248.732469 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -66.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -643.305126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.305126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.305126 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -191.980 Base-Backbone interact. energy: -0.937 local terms energy: -232.821379 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -600.575188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575188 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.689 local terms energy: -233.912442 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -503.360839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.360839 (E_RNA) where: Base-Base interactions energy: -315.531 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.883 local terms energy: -186.947486 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -451.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.729528 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.793 local terms energy: -174.395251 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -384.311277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311277 (E_RNA) where: Base-Base interactions energy: -214.825 where: short stacking energy: -98.532 Base-Backbone interact. energy: 0.020 local terms energy: -169.506289 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -290.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.147694 (E_RNA) where: Base-Base interactions energy: -151.012 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.975 local terms energy: -138.161096 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -10.532 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -205.731287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731287 (E_RNA) where: Base-Base interactions energy: -73.459 where: short stacking energy: -62.328 Base-Backbone interact. energy: 0.064 local terms energy: -132.335784 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -189.667069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.667069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.667069 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.747 local terms energy: -122.500950 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -739.768604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.768604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.768604 (E_RNA) where: Base-Base interactions energy: -489.473 where: short stacking energy: -220.899 Base-Backbone interact. energy: -1.262 local terms energy: -249.033809 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -696.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.519343 (E_RNA) where: Base-Base interactions energy: -459.710 where: short stacking energy: -204.162 Base-Backbone interact. energy: 0.377 local terms energy: -237.186257 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -67.857 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: 182 Temperature: 1.000000 Total energy: -646.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.811946 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -186.684 Base-Backbone interact. energy: -1.590 local terms energy: -222.433947 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -615.483494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.483494 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -181.722 Base-Backbone interact. energy: -2.115 local terms energy: -212.568621 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -57.211 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -517.797191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.797191 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -136.691 Base-Backbone interact. energy: -1.278 local terms energy: -207.207154 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -453.825894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.825894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.825894 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.510 local terms energy: -192.205642 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -354.923034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.923034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923034 (E_RNA) where: Base-Base interactions energy: -190.204 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.385 local terms energy: -164.333723 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -25.517 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -283.150985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.150985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.150985 (E_RNA) where: Base-Base interactions energy: -135.737 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.834 local terms energy: -146.579577 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -211.110923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.110923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.110923 (E_RNA) where: Base-Base interactions energy: -80.322 where: short stacking energy: -76.891 Base-Backbone interact. energy: -1.076 local terms energy: -129.712999 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -190.145711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.145711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.145711 (E_RNA) where: Base-Base interactions energy: -80.206 where: short stacking energy: -61.125 Base-Backbone interact. energy: -1.029 local terms energy: -108.910272 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -708.490977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.490977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.490977 (E_RNA) where: Base-Base interactions energy: -467.456 where: short stacking energy: -184.480 Base-Backbone interact. energy: -1.014 local terms energy: -240.021189 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -710.049301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.049301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.049301 (E_RNA) where: Base-Base interactions energy: -464.192 where: short stacking energy: -202.055 Base-Backbone interact. energy: -1.382 local terms energy: -244.475208 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -646.442694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.442694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442694 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -175.014 Base-Backbone interact. energy: 1.216 local terms energy: -226.210523 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -54.944 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -625.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.977280 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -185.117 Base-Backbone interact. energy: -0.676 local terms energy: -213.717012 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -57.295 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: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -502.759367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.759367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.759367 (E_RNA) where: Base-Base interactions energy: -305.040 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.515 local terms energy: -197.204221 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -444.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182938 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.558 local terms energy: -179.081934 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -395.475553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.475553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.475553 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.656 local terms energy: -173.182398 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -357.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.095834 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -105.712 Base-Backbone interact. energy: 3.354 local terms energy: -153.540165 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -208.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.898030 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -51.767 Base-Backbone interact. energy: -1.540 local terms energy: -139.274334 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: 7.184 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -191.910396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.910396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.910396 (E_RNA) where: Base-Base interactions energy: -58.592 where: short stacking energy: -48.410 Base-Backbone interact. energy: -4.284 local terms energy: -129.034336 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -19.401 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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -721.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.304313 (E_RNA) where: Base-Base interactions energy: -470.935 where: short stacking energy: -197.754 Base-Backbone interact. energy: -2.224 local terms energy: -248.145155 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -63.143 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -704.880870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.880870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.880870 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -201.125 Base-Backbone interact. energy: -0.349 local terms energy: -232.843848 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -63.123 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: 184 Temperature: 1.000000 Total energy: -660.199867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.199867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.199867 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -193.307 Base-Backbone interact. energy: -0.307 local terms energy: -225.592913 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -611.516992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516992 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -179.166 Base-Backbone interact. energy: -0.788 local terms energy: -211.248022 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -527.898571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898571 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.769 local terms energy: -203.857359 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -43.718 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -418.047965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.047965 (E_RNA) where: Base-Base interactions energy: -246.581 where: short stacking energy: -113.897 Base-Backbone interact. energy: -1.055 local terms energy: -170.411228 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -386.847149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.847149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.847149 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -111.964 Base-Backbone interact. energy: -1.127 local terms energy: -177.014156 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -290.541873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.541873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.541873 (E_RNA) where: Base-Base interactions energy: -148.212 where: short stacking energy: -67.883 Base-Backbone interact. energy: 0.243 local terms energy: -142.573238 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -188.992121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.992121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.992121 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -49.847 Base-Backbone interact. energy: 1.298 local terms energy: -127.147886 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: 9.984 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -237.485223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.485223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485223 (E_RNA) where: Base-Base interactions energy: -106.020 where: short stacking energy: -64.191 Base-Backbone interact. energy: 1.623 local terms energy: -133.088436 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.369 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -722.980891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.980891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.980891 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -207.646 Base-Backbone interact. energy: -0.744 local terms energy: -247.200013 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -71.383 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -705.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.981015 (E_RNA) where: Base-Base interactions energy: -469.507 where: short stacking energy: -194.456 Base-Backbone interact. energy: -2.605 local terms energy: -233.869192 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -667.855871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.855871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.855871 (E_RNA) where: Base-Base interactions energy: -450.457 where: short stacking energy: -194.657 Base-Backbone interact. energy: 0.254 local terms energy: -217.652621 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -636.845479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.845479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.845479 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -203.568 Base-Backbone interact. energy: -0.822 local terms energy: -218.979076 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -55.777 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -523.882695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.882695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882695 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -152.791 Base-Backbone interact. energy: -2.092 local terms energy: -205.222926 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -481.741467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741467 (E_RNA) where: Base-Base interactions energy: -292.046 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.825 local terms energy: -187.870352 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -364.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.235948 (E_RNA) where: Base-Base interactions energy: -213.948 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.331 local terms energy: -149.956786 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -17.117 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -220.070842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.070842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.070842 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -51.392 Base-Backbone interact. energy: -0.242 local terms energy: -144.774704 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -239.162584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162584 (E_RNA) where: Base-Base interactions energy: -109.536 where: short stacking energy: -54.785 Base-Backbone interact. energy: 2.869 local terms energy: -132.495117 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -1.548 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.633156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633156 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -48.441 Base-Backbone interact. energy: -1.552 local terms energy: -102.214535 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: 9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -727.734596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.734596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.734596 (E_RNA) where: Base-Base interactions energy: -470.163 where: short stacking energy: -205.425 Base-Backbone interact. energy: -3.401 local terms energy: -254.170792 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -706.653366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.653366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.653366 (E_RNA) where: Base-Base interactions energy: -495.140 where: short stacking energy: -200.716 Base-Backbone interact. energy: -0.290 local terms energy: -211.222604 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -654.154073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.154073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.154073 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -186.837 Base-Backbone interact. energy: 0.270 local terms energy: -232.913518 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -581.657976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657976 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -175.371 Base-Backbone interact. energy: 0.350 local terms energy: -217.756818 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -544.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114597 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.576 local terms energy: -208.224808 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -38.303 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: 186 Temperature: 1.150000 Total energy: -500.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583638 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -115.352 Base-Backbone interact. energy: 1.093 local terms energy: -189.189098 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -30.608 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -342.581409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.581409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.581409 (E_RNA) where: Base-Base interactions energy: -197.811 where: short stacking energy: -86.529 Base-Backbone interact. energy: -1.317 local terms energy: -143.453236 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -215.267427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267427 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -64.321 Base-Backbone interact. energy: -1.135 local terms energy: -140.507424 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: 5.350 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -200.907448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.907448 (E_RNA) where: Base-Base interactions energy: -73.351 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.637 local terms energy: -126.919566 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: 8.662 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -182.969670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.969670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.969670 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -41.159 Base-Backbone interact. energy: -0.619 local terms energy: -137.765007 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -23.981 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -727.245444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.245444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.245444 (E_RNA) where: Base-Base interactions energy: -474.637 where: short stacking energy: -209.462 Base-Backbone interact. energy: -1.816 local terms energy: -250.793002 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -690.535335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.535335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.535335 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -204.921 Base-Backbone interact. energy: -0.023 local terms energy: -227.665763 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -60.416 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -698.665271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.665271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.665271 (E_RNA) where: Base-Base interactions energy: -467.552 where: short stacking energy: -186.611 Base-Backbone interact. energy: 0.459 local terms energy: -231.572820 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -65.608 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -583.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679087 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -173.557 Base-Backbone interact. energy: -2.878 local terms energy: -200.333375 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -47.307 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -568.370459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370459 (E_RNA) where: Base-Base interactions energy: -352.721 where: short stacking energy: -157.810 Base-Backbone interact. energy: -1.191 local terms energy: -214.458210 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.191087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191087 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.702 local terms energy: -204.454128 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -326.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867192 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -92.908 Base-Backbone interact. energy: 2.774 local terms energy: -128.786761 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -12.230 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -216.281888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.281888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.281888 (E_RNA) where: Base-Base interactions energy: -79.510 where: short stacking energy: -40.805 Base-Backbone interact. energy: -0.580 local terms energy: -136.192100 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.485 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -191.832566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.832566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.832566 (E_RNA) where: Base-Base interactions energy: -65.249 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.429 local terms energy: -126.154631 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -181.598061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.598061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598061 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.956 local terms energy: -123.635283 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -706.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.778815 (E_RNA) where: Base-Base interactions energy: -461.791 where: short stacking energy: -210.465 Base-Backbone interact. energy: -1.026 local terms energy: -243.961437 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -670.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.083142 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -189.893 Base-Backbone interact. energy: 0.119 local terms energy: -240.633046 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -700.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.700662 (E_RNA) where: Base-Base interactions energy: -458.191 where: short stacking energy: -203.732 Base-Backbone interact. energy: -1.565 local terms energy: -240.945133 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -611.570108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570108 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.906 local terms energy: -198.416206 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -593.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719276 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -182.606 Base-Backbone interact. energy: -0.641 local terms energy: -197.167637 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -517.760185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760185 (E_RNA) where: Base-Base interactions energy: -322.485 where: short stacking energy: -141.651 Base-Backbone interact. energy: -1.349 local terms energy: -193.925857 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -23.523 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -323.081716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081716 (E_RNA) where: Base-Base interactions energy: -166.067 where: short stacking energy: -91.090 Base-Backbone interact. energy: 1.050 local terms energy: -158.064944 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -15.696 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: 188 Temperature: 1.250000 Total energy: -212.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.087063 (E_RNA) where: Base-Base interactions energy: -82.549 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.977 local terms energy: -128.561370 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: 3.521 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -190.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855136 (E_RNA) where: Base-Base interactions energy: -57.691 where: short stacking energy: -46.094 Base-Backbone interact. energy: 2.296 local terms energy: -135.459749 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.227 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -186.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.426158 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -44.777 Base-Backbone interact. energy: 0.671 local terms energy: -140.660616 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: 8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -697.329538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.329538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.329538 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -208.072 Base-Backbone interact. energy: -3.156 local terms energy: -244.692276 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -73.718 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -699.827259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.827259 (E_RNA) where: Base-Base interactions energy: -478.926 where: short stacking energy: -202.542 Base-Backbone interact. energy: -2.875 local terms energy: -218.026526 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -650.352893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.352893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.352893 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -190.633 Base-Backbone interact. energy: -0.294 local terms energy: -221.028054 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -57.828 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: 189 Temperature: 1.050000 Total energy: -600.124986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124986 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -162.101 Base-Backbone interact. energy: -1.806 local terms energy: -218.865121 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -583.353945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353945 (E_RNA) where: Base-Base interactions energy: -373.954 where: short stacking energy: -166.624 Base-Backbone interact. energy: 0.665 local terms energy: -210.064680 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -556.561916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561916 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.897 local terms energy: -199.324581 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -350.581537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.581537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581537 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -99.750 Base-Backbone interact. energy: -0.698 local terms energy: -156.222867 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -24.508 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -238.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.667594 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -82.520 Base-Backbone interact. energy: 4.121 local terms energy: -156.306571 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -193.052703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.052703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.052703 (E_RNA) where: Base-Base interactions energy: -62.448 where: short stacking energy: -44.808 Base-Backbone interact. energy: 3.131 local terms energy: -133.735679 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -178.601140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.601140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.601140 (E_RNA) where: Base-Base interactions energy: -52.458 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.545 local terms energy: -125.597411 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: 11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -710.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318051 (E_RNA) where: Base-Base interactions energy: -472.161 where: short stacking energy: -203.168 Base-Backbone interact. energy: -2.137 local terms energy: -236.019789 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -692.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.829838 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -214.021 Base-Backbone interact. energy: -0.173 local terms energy: -243.959915 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -666.574760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.574760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.574760 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -198.504 Base-Backbone interact. energy: -0.901 local terms energy: -239.953587 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -586.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962644 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -164.324 Base-Backbone interact. energy: -1.769 local terms energy: -202.206649 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -45.077 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -549.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571601 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.288 local terms energy: -202.233181 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.939 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -563.254811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254811 (E_RNA) where: Base-Base interactions energy: -364.089 where: short stacking energy: -165.403 Base-Backbone interact. energy: -1.730 local terms energy: -197.436119 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -52.484 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -394.163669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.163669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.163669 (E_RNA) where: Base-Base interactions energy: -210.816 where: short stacking energy: -92.017 Base-Backbone interact. energy: -3.779 local terms energy: -179.568910 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -218.060958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.060958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.060958 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.472 local terms energy: -150.424418 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -189.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.542988 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -47.536 Base-Backbone interact. energy: -1.065 local terms energy: -118.848918 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: 6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -215.607615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.607615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.607615 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -59.567 Base-Backbone interact. energy: 2.402 local terms energy: -140.617187 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -711.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.714177 (E_RNA) where: Base-Base interactions energy: -469.627 where: short stacking energy: -204.043 Base-Backbone interact. energy: -1.606 local terms energy: -240.480303 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -685.375942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.375942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.375942 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.241 local terms energy: -230.270231 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -637.770435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.770435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.770435 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -192.818 Base-Backbone interact. energy: -1.042 local terms energy: -225.217545 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -63.002 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -607.292593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292593 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -166.438 Base-Backbone interact. energy: -1.268 local terms energy: -217.029109 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.570 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -571.473700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473700 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.445 local terms energy: -214.219345 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -516.658321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658321 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.874 local terms energy: -166.618024 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -391.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008265 (E_RNA) where: Base-Base interactions energy: -228.320 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.589 local terms energy: -162.099100 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -236.715532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.715532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.715532 (E_RNA) where: Base-Base interactions energy: -92.526 where: short stacking energy: -64.976 Base-Backbone interact. energy: -0.361 local terms energy: -143.828504 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -4.699 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -210.930297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.930297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.930297 (E_RNA) where: Base-Base interactions energy: -76.627 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.786 local terms energy: -133.517279 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: 6.759 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -199.237864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.237864 (E_RNA) where: Base-Base interactions energy: -83.196 where: short stacking energy: -39.237 Base-Backbone interact. energy: 1.294 local terms energy: -117.335475 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -702.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.728355 (E_RNA) where: Base-Base interactions energy: -463.604 where: short stacking energy: -209.286 Base-Backbone interact. energy: -0.732 local terms energy: -238.392035 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -59.715 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -704.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.796886 (E_RNA) where: Base-Base interactions energy: -471.282 where: short stacking energy: -206.593 Base-Backbone interact. energy: -1.277 local terms energy: -232.237697 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -650.501157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.501157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.501157 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -198.997 Base-Backbone interact. energy: -0.357 local terms energy: -232.975635 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -56.698 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -606.210579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.210579 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -179.034 Base-Backbone interact. energy: -0.586 local terms energy: -214.378040 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -559.658473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658473 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.127 local terms energy: -175.581730 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -44.103 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -522.733254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733254 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.587 local terms energy: -186.269999 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -40.144 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -344.541334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541334 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -97.741 Base-Backbone interact. energy: -1.743 local terms energy: -143.568961 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -222.149827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.149827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.149827 (E_RNA) where: Base-Base interactions energy: -74.431 where: short stacking energy: -69.311 Base-Backbone interact. energy: -1.480 local terms energy: -146.239788 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -187.976738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.976738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.976738 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -50.187 Base-Backbone interact. energy: 1.673 local terms energy: -135.206515 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: 11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -205.036793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.036793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.036793 (E_RNA) where: Base-Base interactions energy: -67.032 where: short stacking energy: -53.842 Base-Backbone interact. energy: -1.268 local terms energy: -136.736737 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: 7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -704.761345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.761345 (E_RNA) where: Base-Base interactions energy: -459.279 where: short stacking energy: -212.163 Base-Backbone interact. energy: 0.049 local terms energy: -245.530910 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -646.635432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.635432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.635432 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -191.014 Base-Backbone interact. energy: -0.963 local terms energy: -229.862551 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -682.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.649010 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -202.729 Base-Backbone interact. energy: 0.717 local terms energy: -237.356788 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -64.413 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -643.832719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.832719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.832719 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -186.804 Base-Backbone interact. energy: -0.887 local terms energy: -218.673226 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -566.367628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367628 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.431 local terms energy: -214.230289 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -536.314140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314140 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -150.177 Base-Backbone interact. energy: 0.397 local terms energy: -194.442444 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -363.125608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.125608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.125608 (E_RNA) where: Base-Base interactions energy: -212.170 where: short stacking energy: -101.285 Base-Backbone interact. energy: -1.599 local terms energy: -149.356737 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -24.282 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -202.890817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.890817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.890817 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -47.052 Base-Backbone interact. energy: -1.389 local terms energy: -132.327803 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: 6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -197.471558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.471558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.471558 (E_RNA) where: Base-Base interactions energy: -66.455 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.891 local terms energy: -130.125246 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -175.380339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.380339 (E_RNA) where: Base-Base interactions energy: -48.242 where: short stacking energy: -41.609 Base-Backbone interact. energy: -1.056 local terms energy: -126.082152 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.924 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -673.802645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.802645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.802645 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.272 local terms energy: -243.351934 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -65.718 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: 194 Temperature: 0.950000 Total energy: -675.710194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.710194 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -193.265 Base-Backbone interact. energy: -1.635 local terms energy: -234.779783 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -686.427522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.427522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.427522 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -201.124 Base-Backbone interact. energy: -0.082 local terms energy: -246.844046 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -605.984071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.984071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984071 (E_RNA) where: Base-Base interactions energy: -394.295 where: short stacking energy: -167.750 Base-Backbone interact. energy: -1.063 local terms energy: -210.626432 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -557.006015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.006015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.006015 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -151.393 Base-Backbone interact. energy: -1.022 local terms energy: -187.250386 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -37.415 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -519.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875896 (E_RNA) where: Base-Base interactions energy: -319.343 where: short stacking energy: -149.639 Base-Backbone interact. energy: 1.037 local terms energy: -201.570174 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -355.415711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.415711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.415711 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -113.931 Base-Backbone interact. energy: -2.973 local terms energy: -158.161061 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -23.030 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -209.003935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.003935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.003935 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -52.718 Base-Backbone interact. energy: -0.686 local terms energy: -143.619463 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -212.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.174357 (E_RNA) where: Base-Base interactions energy: -52.160 where: short stacking energy: -50.620 Base-Backbone interact. energy: -1.194 local terms energy: -158.820966 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -28.516 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -175.843390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.843390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.843390 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -45.814 Base-Backbone interact. energy: 0.595 local terms energy: -127.001985 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -693.549077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.549077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.549077 (E_RNA) where: Base-Base interactions energy: -458.468 where: short stacking energy: -198.658 Base-Backbone interact. energy: -0.766 local terms energy: -234.314226 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -688.990385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.990385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.990385 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -206.468 Base-Backbone interact. energy: -0.246 local terms energy: -246.408540 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -653.153982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.153982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.153982 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -191.410 Base-Backbone interact. energy: -1.689 local terms energy: -225.698454 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -65.577 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -615.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162495 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -177.565 Base-Backbone interact. energy: 0.706 local terms energy: -202.439628 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -562.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695861 (E_RNA) where: Base-Base interactions energy: -351.664 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.691 local terms energy: -210.341142 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -467.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069140 (E_RNA) where: Base-Base interactions energy: -282.599 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.115 local terms energy: -184.355529 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -37.045 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -359.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.838448 (E_RNA) where: Base-Base interactions energy: -191.673 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.828 local terms energy: -167.336645 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -207.501792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.501792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.501792 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.219 local terms energy: -151.720099 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -184.266250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.266250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.266250 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.999 local terms energy: -126.243177 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: 6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -182.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.422310 (E_RNA) where: Base-Base interactions energy: -56.613 where: short stacking energy: -40.199 Base-Backbone interact. energy: -1.588 local terms energy: -124.221498 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -697.531710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.531710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.531710 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -203.666 Base-Backbone interact. energy: 0.619 local terms energy: -244.347462 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -668.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.327197 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -200.458 Base-Backbone interact. energy: -1.820 local terms energy: -230.947177 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -648.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.283386 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -196.299 Base-Backbone interact. energy: -0.999 local terms energy: -218.087035 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -59.236 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -602.142439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142439 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -161.714 Base-Backbone interact. energy: -1.196 local terms energy: -217.052685 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -545.291623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.291623 (E_RNA) where: Base-Base interactions energy: -337.669 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.041 local terms energy: -207.581732 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -458.528538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528538 (E_RNA) where: Base-Base interactions energy: -289.919 where: short stacking energy: -123.572 Base-Backbone interact. energy: 0.161 local terms energy: -168.770839 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -29.617 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -351.886187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.886187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886187 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -96.619 Base-Backbone interact. energy: 1.712 local terms energy: -148.261110 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -215.529484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.529484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.529484 (E_RNA) where: Base-Base interactions energy: -73.547 where: short stacking energy: -65.428 Base-Backbone interact. energy: -1.095 local terms energy: -140.887140 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -188.524799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.524799 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -34.523 Base-Backbone interact. energy: 0.008 local terms energy: -134.255291 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -174.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.915769 (E_RNA) where: Base-Base interactions energy: -64.256 where: short stacking energy: -47.777 Base-Backbone interact. energy: 2.096 local terms energy: -112.756628 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -705.446126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.446126 (E_RNA) where: Base-Base interactions energy: -461.869 where: short stacking energy: -215.577 Base-Backbone interact. energy: 0.712 local terms energy: -244.289113 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -672.405636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.405636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.405636 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -194.955 Base-Backbone interact. energy: -0.916 local terms energy: -227.692634 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -633.317709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.317709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.317709 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -190.553 Base-Backbone interact. energy: -0.174 local terms energy: -226.088405 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -57.716 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -584.439658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439658 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -152.724 Base-Backbone interact. energy: -1.109 local terms energy: -225.287595 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -46.552 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: 197 Temperature: 1.100000 Total energy: -569.044714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044714 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -155.188 Base-Backbone interact. energy: -1.875 local terms energy: -195.218195 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.052923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052923 (E_RNA) where: Base-Base interactions energy: -336.068 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.630 local terms energy: -187.355113 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -380.456764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456764 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.827 local terms energy: -157.615872 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -220.434387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.434387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.434387 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -60.601 Base-Backbone interact. energy: -1.834 local terms energy: -130.258347 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -204.522323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.522323 (E_RNA) where: Base-Base interactions energy: -74.187 where: short stacking energy: -50.728 Base-Backbone interact. energy: -1.119 local terms energy: -129.216117 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -185.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.114709 (E_RNA) where: Base-Base interactions energy: -49.130 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.731 local terms energy: -135.254226 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -686.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.573827 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -211.302 Base-Backbone interact. energy: 0.167 local terms energy: -232.610145 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -682.987523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.987523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.987523 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -192.491 Base-Backbone interact. energy: -1.480 local terms energy: -236.021157 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -650.474461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.474461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.474461 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.004 local terms energy: -229.149819 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.437806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437806 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -170.066 Base-Backbone interact. energy: -1.849 local terms energy: -206.841876 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -567.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975578 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.052 local terms energy: -208.884409 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -37.500 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -521.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519822 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -143.295 Base-Backbone interact. energy: -2.322 local terms energy: -172.775592 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -27.830 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -353.498668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.498668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.498668 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -89.447 Base-Backbone interact. energy: -2.382 local terms energy: -170.525870 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -22.079 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -220.779596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779596 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -71.977 Base-Backbone interact. energy: 1.429 local terms energy: -138.748634 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: 9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -200.920291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.920291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.920291 (E_RNA) where: Base-Base interactions energy: -66.353 where: short stacking energy: -48.808 Base-Backbone interact. energy: -1.624 local terms energy: -132.943416 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: 6.590 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -180.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577795 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -36.239 Base-Backbone interact. energy: 0.538 local terms energy: -126.872537 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: 7.775 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -717.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.545608 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -208.745 Base-Backbone interact. energy: -1.055 local terms energy: -248.354273 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -67.160 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -689.690926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.690926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.690926 (E_RNA) where: Base-Base interactions energy: -453.547 where: short stacking energy: -208.539 Base-Backbone interact. energy: -0.135 local terms energy: -236.009079 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -663.386522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.386522 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -191.680 Base-Backbone interact. energy: -1.132 local terms energy: -227.458001 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -655.606274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.606274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.606274 (E_RNA) where: Base-Base interactions energy: -452.062 where: short stacking energy: -191.389 Base-Backbone interact. energy: -0.664 local terms energy: -202.880663 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687629 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.285 local terms energy: -205.096025 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -513.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545556 (E_RNA) where: Base-Base interactions energy: -332.987 where: short stacking energy: -137.555 Base-Backbone interact. energy: 5.941 local terms energy: -186.499547 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -38.338 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -394.723490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.723490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.723490 (E_RNA) where: Base-Base interactions energy: -225.566 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.651 local terms energy: -168.506037 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -259.140889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.140889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140889 (E_RNA) where: Base-Base interactions energy: -124.105 where: short stacking energy: -71.147 Base-Backbone interact. energy: 0.453 local terms energy: -135.489378 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -210.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.548764 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -51.093 Base-Backbone interact. energy: -1.429 local terms energy: -144.875883 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -27.997 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -178.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.676343 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -43.058 Base-Backbone interact. energy: -1.905 local terms energy: -110.170675 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: 4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -724.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.474194 (E_RNA) where: Base-Base interactions energy: -485.748 where: short stacking energy: -203.513 Base-Backbone interact. energy: -1.083 local terms energy: -237.643379 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -679.355829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.355829 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.624 local terms energy: -235.097566 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -652.227972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.227972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.227972 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.758 local terms energy: -224.123843 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -58.133 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -646.798616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.798616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.798616 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -171.906 Base-Backbone interact. energy: -1.095 local terms energy: -234.248494 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -550.353286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353286 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -154.337 Base-Backbone interact. energy: -1.102 local terms energy: -205.306634 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -18.010 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: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -500.329557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329557 (E_RNA) where: Base-Base interactions energy: -315.354 where: short stacking energy: -135.999 Base-Backbone interact. energy: -1.241 local terms energy: -183.734957 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -384.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.409967 (E_RNA) where: Base-Base interactions energy: -212.710 where: short stacking energy: -99.724 Base-Backbone interact. energy: -2.045 local terms energy: -169.654685 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -306.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.732580 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -99.861 Base-Backbone interact. energy: 1.972 local terms energy: -143.656193 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -202.041569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.041569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.041569 (E_RNA) where: Base-Base interactions energy: -66.566 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.244 local terms energy: -135.231444 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -189.985750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.985750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.985750 (E_RNA) where: Base-Base interactions energy: -66.735 where: short stacking energy: -52.163 Base-Backbone interact. energy: -1.910 local terms energy: -121.340267 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -718.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.739991 (E_RNA) where: Base-Base interactions energy: -471.602 where: short stacking energy: -204.024 Base-Backbone interact. energy: -1.723 local terms energy: -245.415101 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -64.130 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -674.559070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.559070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.559070 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -194.259 Base-Backbone interact. energy: -0.114 local terms energy: -242.683003 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -663.215535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.215535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.215535 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -187.921 Base-Backbone interact. energy: -1.918 local terms energy: -228.560623 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -55.297 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: 201 Temperature: 1.050000 Total energy: -633.010628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.010628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.010628 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -181.398 Base-Backbone interact. energy: -1.664 local terms energy: -204.600195 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -536.663349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663349 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -162.395 Base-Backbone interact. energy: -2.010 local terms energy: -199.728549 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -494.330045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.330045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330045 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.416 local terms energy: -171.922786 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -403.594015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.594015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.594015 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -97.161 Base-Backbone interact. energy: -1.776 local terms energy: -183.079060 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -21.741 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -309.218128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.218128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.218128 (E_RNA) where: Base-Base interactions energy: -160.268 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.496 local terms energy: -148.454062 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -204.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.248804 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -52.436 Base-Backbone interact. energy: -2.663 local terms energy: -128.768745 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -175.588641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.588641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.588641 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.108 local terms energy: -137.012156 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -28.866 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -736.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.738611 (E_RNA) where: Base-Base interactions energy: -494.750 where: short stacking energy: -203.559 Base-Backbone interact. energy: -1.135 local terms energy: -240.853478 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -63.899 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -692.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.817707 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -204.660 Base-Backbone interact. energy: 0.911 local terms energy: -246.798931 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -667.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.248535 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -183.343 Base-Backbone interact. energy: -1.002 local terms energy: -224.474921 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -641.656387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.656387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.656387 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -186.853 Base-Backbone interact. energy: -0.806 local terms energy: -228.312282 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -560.609917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609917 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -156.756 Base-Backbone interact. energy: -2.079 local terms energy: -201.187973 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -563.081821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081821 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.225 local terms energy: -189.920530 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -32.814 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -378.893028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.893028 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -95.530 Base-Backbone interact. energy: 2.744 local terms energy: -164.066148 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -12.951 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -298.627151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.627151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.627151 (E_RNA) where: Base-Base interactions energy: -139.481 where: short stacking energy: -89.244 Base-Backbone interact. energy: -1.518 local terms energy: -157.628808 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.587 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -204.876342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.876342 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.546 local terms energy: -129.575846 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -183.107571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.107571 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.309 local terms energy: -148.129627 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -728.223987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.223987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.223987 (E_RNA) where: Base-Base interactions energy: -488.883 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.003 local terms energy: -239.337586 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -673.991995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.991995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.991995 (E_RNA) where: Base-Base interactions energy: -447.450 where: short stacking energy: -199.045 Base-Backbone interact. energy: -0.427 local terms energy: -226.115370 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -683.655097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.655097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.655097 (E_RNA) where: Base-Base interactions energy: -456.337 where: short stacking energy: -187.209 Base-Backbone interact. energy: -0.669 local terms energy: -226.649729 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -59.147 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -621.292807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.292807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.292807 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -179.042 Base-Backbone interact. energy: -2.310 local terms energy: -214.386158 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -54.894 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -529.155006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155006 (E_RNA) where: Base-Base interactions energy: -333.918 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.169 local terms energy: -195.068206 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -486.993271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993271 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -128.970 Base-Backbone interact. energy: -1.206 local terms energy: -188.831050 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -22.571 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -375.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546733 (E_RNA) where: Base-Base interactions energy: -215.183 where: short stacking energy: -97.013 Base-Backbone interact. energy: -1.024 local terms energy: -159.339630 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -281.313614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.313614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.313614 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -75.582 Base-Backbone interact. energy: 0.905 local terms energy: -149.640056 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -25.171 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -218.581327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581327 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -63.649 Base-Backbone interact. energy: -1.046 local terms energy: -142.394534 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -179.829011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.829011 (E_RNA) where: Base-Base interactions energy: -54.264 where: short stacking energy: -44.967 Base-Backbone interact. energy: -1.316 local terms energy: -124.248126 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: 7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -733.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.404998 (E_RNA) where: Base-Base interactions energy: -488.987 where: short stacking energy: -198.304 Base-Backbone interact. energy: -0.583 local terms energy: -243.834696 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -670.280457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.280457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280457 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -190.259 Base-Backbone interact. energy: 0.255 local terms energy: -235.650935 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -687.602845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.602845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.602845 (E_RNA) where: Base-Base interactions energy: -458.192 where: short stacking energy: -195.687 Base-Backbone interact. energy: -1.461 local terms energy: -227.949724 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -63.214 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: 204 Temperature: 1.050000 Total energy: -590.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653957 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -168.206 Base-Backbone interact. energy: -1.267 local terms energy: -215.141877 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -533.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.317582 (E_RNA) where: Base-Base interactions energy: -339.639 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.364 local terms energy: -193.313926 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -34.696 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -518.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201665 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -143.486 Base-Backbone interact. energy: -1.177 local terms energy: -189.650740 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -383.866510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866510 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.853 local terms energy: -143.408844 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -310.521163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521163 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -81.200 Base-Backbone interact. energy: 2.766 local terms energy: -157.560856 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -29.147 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -220.390624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.390624 (E_RNA) where: Base-Base interactions energy: -68.416 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.601 local terms energy: -151.374122 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -188.044454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044454 (E_RNA) where: Base-Base interactions energy: -63.667 where: short stacking energy: -53.866 Base-Backbone interact. energy: 0.190 local terms energy: -124.567863 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -718.309186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.309186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.309186 (E_RNA) where: Base-Base interactions energy: -493.850 where: short stacking energy: -205.473 Base-Backbone interact. energy: -1.176 local terms energy: -223.284067 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -717.251635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.251635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.251635 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -197.882 Base-Backbone interact. energy: -2.254 local terms energy: -233.034767 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -652.667918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.667918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.667918 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -180.960 Base-Backbone interact. energy: -0.563 local terms energy: -225.711569 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -611.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302082 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.213 local terms energy: -200.246475 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.156006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156006 (E_RNA) where: Base-Base interactions energy: -328.969 where: short stacking energy: -151.699 Base-Backbone interact. energy: -1.650 local terms energy: -218.537236 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -494.113245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.113245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.113245 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -136.552 Base-Backbone interact. energy: -1.775 local terms energy: -181.805566 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -25.916 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -375.424529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.424529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424529 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -104.174 Base-Backbone interact. energy: 1.454 local terms energy: -158.085005 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -284.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.017786 (E_RNA) where: Base-Base interactions energy: -139.295 where: short stacking energy: -74.218 Base-Backbone interact. energy: -1.274 local terms energy: -143.449616 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -199.037856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.037856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037856 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -65.288 Base-Backbone interact. energy: -1.877 local terms energy: -124.352790 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: 1.153 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -192.418346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.418346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.418346 (E_RNA) where: Base-Base interactions energy: -67.140 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.939 local terms energy: -124.339151 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -18.800 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -757.297988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.297988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.297988 (E_RNA) where: Base-Base interactions energy: -511.387 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.579 local terms energy: -245.331816 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -66.496 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -718.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.851332 (E_RNA) where: Base-Base interactions energy: -478.013 where: short stacking energy: -195.019 Base-Backbone interact. energy: -0.999 local terms energy: -239.839186 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -66.234 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -645.898867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.898867 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -191.283 Base-Backbone interact. energy: 0.520 local terms energy: -222.266069 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -616.587164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.587164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587164 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -166.586 Base-Backbone interact. energy: -3.203 local terms energy: -200.790117 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.153 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -538.779872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779872 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -151.056 Base-Backbone interact. energy: 0.027 local terms energy: -192.266498 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.007 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -474.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175302 (E_RNA) where: Base-Base interactions energy: -292.675 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.600 local terms energy: -180.900836 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -31.663 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -374.990905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.990905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.990905 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -95.019 Base-Backbone interact. energy: -1.441 local terms energy: -158.099959 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -18.577 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -284.907048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.907048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.907048 (E_RNA) where: Base-Base interactions energy: -124.445 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.939 local terms energy: -159.522470 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -208.670849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.670849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.670849 (E_RNA) where: Base-Base interactions energy: -72.692 where: short stacking energy: -62.437 Base-Backbone interact. energy: 2.563 local terms energy: -138.541338 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -196.985199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985199 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -41.624 Base-Backbone interact. energy: 0.874 local terms energy: -125.388928 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: 9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -738.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.351994 (E_RNA) where: Base-Base interactions energy: -497.784 where: short stacking energy: -207.706 Base-Backbone interact. energy: -0.609 local terms energy: -239.958855 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -65.366 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -711.825322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.825322 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -195.779 Base-Backbone interact. energy: 0.055 local terms energy: -234.042975 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -65.593 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -651.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.610652 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -196.276 Base-Backbone interact. energy: -1.258 local terms energy: -229.810106 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -647.579065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.579065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.579065 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -190.603 Base-Backbone interact. energy: -1.406 local terms energy: -218.997931 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -547.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219778 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.778 local terms energy: -180.799624 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -473.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.534964 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -118.683 Base-Backbone interact. energy: 0.892 local terms energy: -197.540189 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -396.237020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.237020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.237020 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -113.700 Base-Backbone interact. energy: 4.136 local terms energy: -151.263350 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -249.301209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.301209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.301209 (E_RNA) where: Base-Base interactions energy: -107.696 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.596 local terms energy: -141.008697 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -204.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073623 (E_RNA) where: Base-Base interactions energy: -66.329 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.011 local terms energy: -137.733768 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -191.366593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366593 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -33.105 Base-Backbone interact. energy: -1.805 local terms energy: -127.393415 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: 7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -722.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.479584 (E_RNA) where: Base-Base interactions energy: -469.292 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.470 local terms energy: -252.718189 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -693.098928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.098928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.098928 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -201.153 Base-Backbone interact. energy: -1.832 local terms energy: -244.002363 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -65.120 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -630.006628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.006628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.006628 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.841 local terms energy: -229.160788 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -59.353 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -644.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.097776 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -201.658 Base-Backbone interact. energy: -0.543 local terms energy: -220.507431 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -548.221955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221955 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -160.119 Base-Backbone interact. energy: 0.214 local terms energy: -194.048247 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -41.600 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: 208 Temperature: 1.150000 Total energy: -480.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.057397 (E_RNA) where: Base-Base interactions energy: -304.276 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.589 local terms energy: -175.192448 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -24.647 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -342.390201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.390201 (E_RNA) where: Base-Base interactions energy: -176.886 where: short stacking energy: -86.356 Base-Backbone interact. energy: 1.348 local terms energy: -166.852699 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -209.263223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.263223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.263223 (E_RNA) where: Base-Base interactions energy: -79.917 where: short stacking energy: -49.913 Base-Backbone interact. energy: -1.596 local terms energy: -127.750575 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -192.219686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.219686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.219686 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -52.490 Base-Backbone interact. energy: 0.367 local terms energy: -122.949376 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -193.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.209571 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -73.676 Base-Backbone interact. energy: -1.061 local terms energy: -111.485405 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -25.852 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -721.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.538898 (E_RNA) where: Base-Base interactions energy: -474.052 where: short stacking energy: -207.326 Base-Backbone interact. energy: -0.690 local terms energy: -246.796825 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -72.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -706.117787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.117787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.117787 (E_RNA) where: Base-Base interactions energy: -455.901 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.194 local terms energy: -249.022942 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -624.465910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.465910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.465910 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -191.692 Base-Backbone interact. energy: -0.019 local terms energy: -223.931727 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -635.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.789247 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -190.832 Base-Backbone interact. energy: -2.476 local terms energy: -228.396957 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -529.179601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179601 (E_RNA) where: Base-Base interactions energy: -332.331 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.966 local terms energy: -195.882089 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -473.248567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.248567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248567 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -121.919 Base-Backbone interact. energy: 1.457 local terms energy: -174.567308 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -349.143617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.143617 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.174 local terms energy: -164.105650 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -26.273 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: 209 Temperature: 1.250000 Total energy: -218.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.820565 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.760 local terms energy: -146.419264 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -6.435 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -218.108940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.108940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.108940 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -67.429 Base-Backbone interact. energy: 1.199 local terms energy: -141.927063 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -20.466 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -175.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.689084 (E_RNA) where: Base-Base interactions energy: -60.677 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.232 local terms energy: -114.780720 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: 6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -705.975306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.975306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.975306 (E_RNA) where: Base-Base interactions energy: -478.569 where: short stacking energy: -190.425 Base-Backbone interact. energy: -0.758 local terms energy: -226.648461 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -698.119438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.119438 (E_RNA) where: Base-Base interactions energy: -463.868 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.681 local terms energy: -233.569984 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -643.324094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.324094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.324094 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -192.008 Base-Backbone interact. energy: -1.501 local terms energy: -238.743176 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -65.727 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -589.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172394 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.676 local terms energy: -215.028245 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -505.787446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787446 (E_RNA) where: Base-Base interactions energy: -327.624 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.521 local terms energy: -177.642534 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -539.981697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981697 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.543 local terms energy: -191.544747 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -32.663 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -334.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.909138 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -106.351 Base-Backbone interact. energy: 0.880 local terms energy: -159.530887 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -235.270656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.270656 (E_RNA) where: Base-Base interactions energy: -101.720 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.445 local terms energy: -133.106002 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -189.213550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.213550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.213550 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -48.160 Base-Backbone interact. energy: -2.080 local terms energy: -124.231797 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -19.500 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -199.817254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.817254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.817254 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -47.462 Base-Backbone interact. energy: 5.208 local terms energy: -146.522789 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -711.440040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.440040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.440040 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.435 local terms energy: -236.585481 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -60.092 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -676.431305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.431305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.431305 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -202.249 Base-Backbone interact. energy: -0.413 local terms energy: -238.905497 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -66.754 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -671.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.703538 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -188.515 Base-Backbone interact. energy: -1.688 local terms energy: -224.394864 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -599.258727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258727 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -145.735 Base-Backbone interact. energy: -1.957 local terms energy: -202.028032 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -493.941298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.941298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941298 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -142.875 Base-Backbone interact. energy: 1.108 local terms energy: -181.057806 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -30.267 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -491.939257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.939257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939257 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.319 local terms energy: -185.573758 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -39.119 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -312.677452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.677452 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.635 local terms energy: -152.840268 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -22.170 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -237.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.351102 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.076 local terms energy: -143.471724 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -0.210 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -184.601907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.601907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601907 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.462 local terms energy: -114.871850 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -175.950281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.950281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.950281 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.046 local terms energy: -129.223358 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -714.373095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.373095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.373095 (E_RNA) where: Base-Base interactions energy: -476.013 where: short stacking energy: -206.361 Base-Backbone interact. energy: -0.634 local terms energy: -237.725969 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -680.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.126155 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -200.578 Base-Backbone interact. energy: -1.929 local terms energy: -237.043738 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -679.891031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.891031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.891031 (E_RNA) where: Base-Base interactions energy: -454.099 where: short stacking energy: -191.283 Base-Backbone interact. energy: -1.955 local terms energy: -223.836229 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -60.361 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -619.415831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.415831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.415831 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -170.145 Base-Backbone interact. energy: -1.527 local terms energy: -218.669669 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -524.647894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.647894 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.216 local terms energy: -196.793323 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -448.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.988270 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.508 local terms energy: -187.297542 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -315.558227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.558227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.558227 (E_RNA) where: Base-Base interactions energy: -148.975 where: short stacking energy: -75.747 Base-Backbone interact. energy: -0.865 local terms energy: -165.718450 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -23.373 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -214.480292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.480292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.480292 (E_RNA) where: Base-Base interactions energy: -72.649 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.702 local terms energy: -141.129175 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -214.696377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.696377 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.641 local terms energy: -146.324031 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -188.059192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.059192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.059192 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -42.608 Base-Backbone interact. energy: -1.443 local terms energy: -139.620052 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -18.796 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -730.826151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.826151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.826151 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -217.841 Base-Backbone interact. energy: 0.681 local terms energy: -249.932148 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -70.953 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -657.230260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.230260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.230260 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -197.507 Base-Backbone interact. energy: -1.203 local terms energy: -228.941742 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -65.120 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -667.625995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.625995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.625995 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -187.805 Base-Backbone interact. energy: -0.816 local terms energy: -227.987476 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -598.675429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675429 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.817 local terms energy: -199.482049 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -54.776 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: 213 Temperature: 1.100000 Total energy: -525.360317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360317 (E_RNA) where: Base-Base interactions energy: -337.030 where: short stacking energy: -144.527 Base-Backbone interact. energy: 1.646 local terms energy: -189.976877 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -450.132010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132010 (E_RNA) where: Base-Base interactions energy: -279.699 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.649 local terms energy: -169.783752 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -301.424332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.424332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.424332 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -69.725 Base-Backbone interact. energy: -2.620 local terms energy: -161.617195 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -9.474 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -209.916103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.916103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.916103 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -57.866 Base-Backbone interact. energy: 1.085 local terms energy: -133.144949 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: 4.650 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -212.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.341124 (E_RNA) where: Base-Base interactions energy: -89.107 where: short stacking energy: -47.372 Base-Backbone interact. energy: 0.415 local terms energy: -123.648978 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -199.295364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.295364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.295364 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -52.190 Base-Backbone interact. energy: 0.366 local terms energy: -146.049558 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -1.623 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -722.466927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.466927 (E_RNA) where: Base-Base interactions energy: -471.708 where: short stacking energy: -219.069 Base-Backbone interact. energy: 1.649 local terms energy: -252.407486 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -693.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.553770 (E_RNA) where: Base-Base interactions energy: -458.015 where: short stacking energy: -200.018 Base-Backbone interact. energy: 0.860 local terms energy: -236.398306 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -63.043 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -652.828634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.828634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.828634 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.674 local terms energy: -218.336842 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -57.089 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -639.797379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.797379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.797379 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -188.450 Base-Backbone interact. energy: -2.025 local terms energy: -218.699786 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -527.395934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395934 (E_RNA) where: Base-Base interactions energy: -324.808 where: short stacking energy: -135.164 Base-Backbone interact. energy: -1.004 local terms energy: -201.583829 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -45.402 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -469.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110392 (E_RNA) where: Base-Base interactions energy: -286.864 where: short stacking energy: -125.785 Base-Backbone interact. energy: 1.194 local terms energy: -183.440488 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -334.833040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.833040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.833040 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.470 local terms energy: -154.687180 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -15.838 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -219.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.029566 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -55.569 Base-Backbone interact. energy: 0.033 local terms energy: -151.274857 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: 1.287 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -192.321525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.321525 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -53.803 Base-Backbone interact. energy: -1.113 local terms energy: -132.120468 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -11.924 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -175.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.842906 (E_RNA) where: Base-Base interactions energy: -58.618 where: short stacking energy: -45.331 Base-Backbone interact. energy: 3.662 local terms energy: -120.886640 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -722.031671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.031671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.031671 (E_RNA) where: Base-Base interactions energy: -486.265 where: short stacking energy: -208.836 Base-Backbone interact. energy: 0.204 local terms energy: -235.969886 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -65.826 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -708.878455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.878455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.878455 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -215.635 Base-Backbone interact. energy: -1.714 local terms energy: -233.884605 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -666.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.487660 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.695 local terms energy: -221.355035 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -613.426664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.426664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426664 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.918 local terms energy: -212.401287 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -556.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025278 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -148.112 Base-Backbone interact. energy: -2.669 local terms energy: -195.402323 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -496.826450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826450 (E_RNA) where: Base-Base interactions energy: -303.660 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.161 local terms energy: -193.005020 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -353.001840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001840 (E_RNA) where: Base-Base interactions energy: -179.311 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.228 local terms energy: -173.462904 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -26.361 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -223.828594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.828594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.828594 (E_RNA) where: Base-Base interactions energy: -72.579 where: short stacking energy: -60.035 Base-Backbone interact. energy: 3.205 local terms energy: -154.454630 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -3.057 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -206.054583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054583 (E_RNA) where: Base-Base interactions energy: -76.900 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.833 local terms energy: -128.322170 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -195.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056132 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -53.027 Base-Backbone interact. energy: 1.525 local terms energy: -107.434546 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -1.991 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -728.863960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863960 (E_RNA) where: Base-Base interactions energy: -490.339 where: short stacking energy: -210.503 Base-Backbone interact. energy: -1.039 local terms energy: -237.486265 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -66.550 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -693.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.328220 (E_RNA) where: Base-Base interactions energy: -451.437 where: short stacking energy: -212.712 Base-Backbone interact. energy: -1.761 local terms energy: -240.130255 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -72.794 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -680.882234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.882234 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -201.731 Base-Backbone interact. energy: -0.768 local terms energy: -228.164573 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -62.951 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -607.783472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783472 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.748 local terms energy: -215.467797 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -500.868101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868101 (E_RNA) where: Base-Base interactions energy: -297.405 where: short stacking energy: -142.588 Base-Backbone interact. energy: 0.091 local terms energy: -203.554220 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -555.031555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031555 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.216 local terms energy: -202.274370 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -331.069531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069531 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -97.927 Base-Backbone interact. energy: 0.321 local terms energy: -168.255344 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -14.381 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -230.803276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.803276 (E_RNA) where: Base-Base interactions energy: -81.156 where: short stacking energy: -53.879 Base-Backbone interact. energy: -2.498 local terms energy: -147.148800 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: 6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -215.256331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.256331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.256331 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -65.285 Base-Backbone interact. energy: 0.691 local terms energy: -142.866172 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -8.706 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -191.865367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.865367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.865367 (E_RNA) where: Base-Base interactions energy: -64.296 where: short stacking energy: -48.030 Base-Backbone interact. energy: 2.177 local terms energy: -129.746620 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: 4.785 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -737.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.709563 (E_RNA) where: Base-Base interactions energy: -500.522 where: short stacking energy: -205.001 Base-Backbone interact. energy: -0.852 local terms energy: -236.335737 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -693.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.153612 (E_RNA) where: Base-Base interactions energy: -476.227 where: short stacking energy: -189.085 Base-Backbone interact. energy: -0.610 local terms energy: -216.316383 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -658.807583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.807583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.807583 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -195.210 Base-Backbone interact. energy: 0.180 local terms energy: -227.413766 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -610.196700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196700 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -184.110 Base-Backbone interact. energy: -1.725 local terms energy: -225.247168 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -55.935 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -471.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740826 (E_RNA) where: Base-Base interactions energy: -283.505 where: short stacking energy: -139.319 Base-Backbone interact. energy: 1.734 local terms energy: -189.970074 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -345.454093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.454093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.454093 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.333 local terms energy: -183.225557 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -412.378697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.378697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378697 (E_RNA) where: Base-Base interactions energy: -261.383 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.725 local terms energy: -150.270792 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -210.212504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.212504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.212504 (E_RNA) where: Base-Base interactions energy: -63.752 where: short stacking energy: -46.709 Base-Backbone interact. energy: 0.947 local terms energy: -147.407907 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -197.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.570896 (E_RNA) where: Base-Base interactions energy: -66.567 where: short stacking energy: -50.573 Base-Backbone interact. energy: -0.808 local terms energy: -130.195375 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -221.084766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084766 (E_RNA) where: Base-Base interactions energy: -85.887 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.693 local terms energy: -134.504432 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -13.848 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -722.106025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.106025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.106025 (E_RNA) where: Base-Base interactions energy: -481.384 where: short stacking energy: -214.932 Base-Backbone interact. energy: -1.299 local terms energy: -239.423292 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -62.948 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -699.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.663156 (E_RNA) where: Base-Base interactions energy: -484.605 where: short stacking energy: -190.122 Base-Backbone interact. energy: 0.482 local terms energy: -215.539976 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -654.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.344774 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -203.177 Base-Backbone interact. energy: -2.957 local terms energy: -231.129043 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -59.801 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -637.798706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.798706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.798706 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.549 local terms energy: -226.720682 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -479.025513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.025513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025513 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -122.836 Base-Backbone interact. energy: 1.881 local terms energy: -183.144390 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -351.439592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.439592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.439592 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.460 local terms energy: -149.010244 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -390.193538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.193538 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.450 local terms energy: -169.500150 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -23.364 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -206.148016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.148016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.148016 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.927 local terms energy: -133.774992 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -246.217233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.217233 (E_RNA) where: Base-Base interactions energy: -96.285 where: short stacking energy: -56.440 Base-Backbone interact. energy: -1.881 local terms energy: -148.051174 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -5.144 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -205.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.589594 (E_RNA) where: Base-Base interactions energy: -74.143 where: short stacking energy: -54.574 Base-Backbone interact. energy: -0.464 local terms energy: -130.982450 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -726.206424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.206424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.206424 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -221.443 Base-Backbone interact. energy: -0.808 local terms energy: -237.095046 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -698.770275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.770275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770275 (E_RNA) where: Base-Base interactions energy: -469.686 where: short stacking energy: -200.338 Base-Backbone interact. energy: 0.165 local terms energy: -229.249033 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -640.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.141643 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -194.307 Base-Backbone interact. energy: -0.582 local terms energy: -225.502438 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -628.230207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.230207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.230207 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -170.972 Base-Backbone interact. energy: -1.616 local terms energy: -221.844688 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.694 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -489.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.967407 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.642 local terms energy: -202.854042 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -408.518250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.518250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.518250 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -120.436 Base-Backbone interact. energy: -1.349 local terms energy: -166.713795 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -21.405 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -332.970791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.970791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.970791 (E_RNA) where: Base-Base interactions energy: -179.496 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.512 local terms energy: -152.963269 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -23.075 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -211.931483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.931483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.931483 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.745 local terms energy: -130.785778 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -4.251 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -211.817351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.817351 (E_RNA) where: Base-Base interactions energy: -74.402 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.919 local terms energy: -136.495650 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -195.161541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.161541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.161541 (E_RNA) where: Base-Base interactions energy: -65.740 where: short stacking energy: -47.110 Base-Backbone interact. energy: -0.981 local terms energy: -128.440151 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: 6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -714.984586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.984586 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -210.429 Base-Backbone interact. energy: 1.623 local terms energy: -231.015722 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -714.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.223959 (E_RNA) where: Base-Base interactions energy: -477.075 where: short stacking energy: -204.248 Base-Backbone interact. energy: -0.192 local terms energy: -236.956498 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -68.975 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -651.594413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.594413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.594413 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -195.858 Base-Backbone interact. energy: -2.237 local terms energy: -237.552910 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -657.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.449336 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.757 local terms energy: -222.699092 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -61.504 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -458.351237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351237 (E_RNA) where: Base-Base interactions energy: -271.974 where: short stacking energy: -130.280 Base-Backbone interact. energy: -1.930 local terms energy: -184.446906 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -30.704 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -438.704683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704683 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -102.247 Base-Backbone interact. energy: -1.337 local terms energy: -189.119499 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -318.505701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.505701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505701 (E_RNA) where: Base-Base interactions energy: -147.392 where: short stacking energy: -81.509 Base-Backbone interact. energy: -1.431 local terms energy: -169.682574 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -217.295339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.295339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.295339 (E_RNA) where: Base-Base interactions energy: -82.453 where: short stacking energy: -67.882 Base-Backbone interact. energy: 0.794 local terms energy: -135.636863 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -25.651 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -189.095498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.095498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.095498 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.762 local terms energy: -131.327953 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.241 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -184.662260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.662260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.662260 (E_RNA) where: Base-Base interactions energy: -58.630 where: short stacking energy: -53.836 Base-Backbone interact. energy: 1.129 local terms energy: -127.161729 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: 4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -726.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.443431 (E_RNA) where: Base-Base interactions energy: -474.227 where: short stacking energy: -198.436 Base-Backbone interact. energy: -0.946 local terms energy: -251.270598 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -717.260760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.260760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.260760 (E_RNA) where: Base-Base interactions energy: -472.676 where: short stacking energy: -212.505 Base-Backbone interact. energy: -1.770 local terms energy: -242.814417 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -65.691 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -626.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.990635 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -182.610 Base-Backbone interact. energy: 0.781 local terms energy: -217.978068 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -54.273 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -631.428453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.428453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.428453 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -179.719 Base-Backbone interact. energy: 4.206 local terms energy: -244.313749 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -68.772 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -473.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.607485 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.813 local terms energy: -185.055761 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -406.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.991488 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.736 local terms energy: -177.102968 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -325.691803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.691803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.691803 (E_RNA) where: Base-Base interactions energy: -167.862 where: short stacking energy: -88.611 Base-Backbone interact. energy: 0.405 local terms energy: -158.234866 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -16.002 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -219.874678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.874678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.874678 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.355 local terms energy: -132.926208 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.215 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -227.914948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.914948 (E_RNA) where: Base-Base interactions energy: -86.893 where: short stacking energy: -58.700 Base-Backbone interact. energy: -1.440 local terms energy: -139.582280 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -197.733867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.733867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.733867 (E_RNA) where: Base-Base interactions energy: -69.332 where: short stacking energy: -51.638 Base-Backbone interact. energy: -1.071 local terms energy: -127.330863 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: 3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -707.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.555911 (E_RNA) where: Base-Base interactions energy: -474.159 where: short stacking energy: -197.885 Base-Backbone interact. energy: -1.058 local terms energy: -232.338667 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -59.400 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -695.316191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.316191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.316191 (E_RNA) where: Base-Base interactions energy: -466.745 where: short stacking energy: -198.387 Base-Backbone interact. energy: -1.439 local terms energy: -227.131968 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -59.658 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -662.988406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.988406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.988406 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -188.265 Base-Backbone interact. energy: -1.207 local terms energy: -227.435016 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -618.680705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.680705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.680705 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.721 local terms energy: -214.574277 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -479.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.510119 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -142.343 Base-Backbone interact. energy: -3.255 local terms energy: -192.671417 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -403.955482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.955482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.955482 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.237 local terms energy: -157.107433 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -27.731 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -328.081298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.081298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.081298 (E_RNA) where: Base-Base interactions energy: -165.977 where: short stacking energy: -92.745 Base-Backbone interact. energy: 0.303 local terms energy: -162.407579 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -281.956878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.956878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.956878 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -70.084 Base-Backbone interact. energy: -2.924 local terms energy: -139.155987 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -218.972434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.972434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.972434 (E_RNA) where: Base-Base interactions energy: -83.045 where: short stacking energy: -65.004 Base-Backbone interact. energy: -1.025 local terms energy: -134.902609 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -6.879 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -177.805909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.805909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.805909 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.657 local terms energy: -106.561613 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -725.293074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.293074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.293074 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -195.462 Base-Backbone interact. energy: -2.524 local terms energy: -250.899948 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -668.450174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.450174 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -185.958 Base-Backbone interact. energy: -1.106 local terms energy: -243.215543 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -677.748323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.748323 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -194.226 Base-Backbone interact. energy: -0.333 local terms energy: -204.874274 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -56.491 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -604.880647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.880647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880647 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -180.662 Base-Backbone interact. energy: -1.539 local terms energy: -221.923841 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -51.420 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -462.870635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.870635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.870635 (E_RNA) where: Base-Base interactions energy: -287.249 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.501 local terms energy: -175.120699 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -27.916 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -404.984751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.984751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.984751 (E_RNA) where: Base-Base interactions energy: -235.464 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.162 local terms energy: -169.358404 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -340.796908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.796908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.796908 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -98.683 Base-Backbone interact. energy: -1.206 local terms energy: -166.089541 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -311.319566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.319566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.319566 (E_RNA) where: Base-Base interactions energy: -144.089 where: short stacking energy: -82.543 Base-Backbone interact. energy: -1.427 local terms energy: -165.803580 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -197.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.177211 (E_RNA) where: Base-Base interactions energy: -73.005 where: short stacking energy: -46.263 Base-Backbone interact. energy: 1.907 local terms energy: -126.079621 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: 7.722 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -175.363691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.363691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.363691 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.661 local terms energy: -115.003137 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: 8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -736.975132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.975132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.975132 (E_RNA) where: Base-Base interactions energy: -496.940 where: short stacking energy: -216.785 Base-Backbone interact. energy: -0.312 local terms energy: -239.723016 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -682.884535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.884535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.884535 (E_RNA) where: Base-Base interactions energy: -459.282 where: short stacking energy: -214.184 Base-Backbone interact. energy: -0.588 local terms energy: -223.014597 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -67.389 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: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -666.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.757212 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -210.193 Base-Backbone interact. energy: -0.685 local terms energy: -233.735502 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -656.691082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.691082 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.106 local terms energy: -213.326786 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -447.777566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.777566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.777566 (E_RNA) where: Base-Base interactions energy: -283.364 where: short stacking energy: -135.804 Base-Backbone interact. energy: 0.399 local terms energy: -164.812599 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -399.822779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.822779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.822779 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -107.119 Base-Backbone interact. energy: -2.055 local terms energy: -179.253974 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -24.574 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -309.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.472164 (E_RNA) where: Base-Base interactions energy: -150.965 where: short stacking energy: -84.104 Base-Backbone interact. energy: 1.817 local terms energy: -160.323707 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.783 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -289.341969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.341969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.341969 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -73.822 Base-Backbone interact. energy: -0.559 local terms energy: -150.205902 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -212.357127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.357127 (E_RNA) where: Base-Base interactions energy: -86.097 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.782 local terms energy: -125.478305 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -172.641662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.641662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.641662 (E_RNA) where: Base-Base interactions energy: -48.665 where: short stacking energy: -39.352 Base-Backbone interact. energy: -0.452 local terms energy: -123.524044 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.750 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -699.975332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.975332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.975332 (E_RNA) where: Base-Base interactions energy: -462.422 where: short stacking energy: -201.773 Base-Backbone interact. energy: 0.076 local terms energy: -237.629024 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -694.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.621904 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -215.220 Base-Backbone interact. energy: -1.144 local terms energy: -240.800829 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -695.821300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.821300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.821300 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -203.721 Base-Backbone interact. energy: -0.288 local terms energy: -241.119498 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -666.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.630349 (E_RNA) where: Base-Base interactions energy: -453.417 where: short stacking energy: -185.858 Base-Backbone interact. energy: -0.972 local terms energy: -212.241336 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -490.922916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922916 (E_RNA) where: Base-Base interactions energy: -312.868 where: short stacking energy: -140.756 Base-Backbone interact. energy: 0.047 local terms energy: -178.102406 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -28.479 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -384.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466390 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -101.750 Base-Backbone interact. energy: 1.658 local terms energy: -175.209430 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -330.062284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.062284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.062284 (E_RNA) where: Base-Base interactions energy: -166.237 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.981 local terms energy: -162.844018 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -272.309547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309547 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -75.975 Base-Backbone interact. energy: -1.573 local terms energy: -132.152957 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -196.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868446 (E_RNA) where: Base-Base interactions energy: -70.663 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.764 local terms energy: -125.441687 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: 9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -186.924420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924420 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.767 local terms energy: -137.253147 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -21.107 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -719.249366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.249366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.249366 (E_RNA) where: Base-Base interactions energy: -461.834 where: short stacking energy: -205.210 Base-Backbone interact. energy: -1.283 local terms energy: -256.131908 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -706.372173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.372173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.372173 (E_RNA) where: Base-Base interactions energy: -473.309 where: short stacking energy: -202.837 Base-Backbone interact. energy: 0.603 local terms energy: -233.666391 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -66.430 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -703.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.118285 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -194.336 Base-Backbone interact. energy: 0.504 local terms energy: -215.621112 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -644.823227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.823227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.823227 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -198.053 Base-Backbone interact. energy: -0.817 local terms energy: -238.013814 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -68.575 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -513.028933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.028933 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.829 local terms energy: -177.697773 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -34.695 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -465.656567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656567 (E_RNA) where: Base-Base interactions energy: -277.604 where: short stacking energy: -130.233 Base-Backbone interact. energy: 0.638 local terms energy: -188.690629 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -303.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.026113 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -82.439 Base-Backbone interact. energy: -0.668 local terms energy: -140.510099 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -266.097474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097474 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -82.226 Base-Backbone interact. energy: 0.365 local terms energy: -124.401009 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -12.120 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -204.837556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837556 (E_RNA) where: Base-Base interactions energy: -85.405 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.642 local terms energy: -118.790698 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: 3.385 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -171.476678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.476678 (E_RNA) where: Base-Base interactions energy: -39.837 where: short stacking energy: -15.652 Base-Backbone interact. energy: -0.270 local terms energy: -131.369133 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: 7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -699.005126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.005126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.005126 (E_RNA) where: Base-Base interactions energy: -454.791 where: short stacking energy: -206.642 Base-Backbone interact. energy: -1.140 local terms energy: -243.073451 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -716.539984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.539984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539984 (E_RNA) where: Base-Base interactions energy: -490.279 where: short stacking energy: -205.708 Base-Backbone interact. energy: -2.188 local terms energy: -224.072341 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -679.030303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.030303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.030303 (E_RNA) where: Base-Base interactions energy: -447.820 where: short stacking energy: -186.626 Base-Backbone interact. energy: 0.350 local terms energy: -231.561025 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -61.829 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -625.740662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.740662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.740662 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.227 local terms energy: -225.654762 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -520.040322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040322 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.834 local terms energy: -170.844111 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -418.330250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.330250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.330250 (E_RNA) where: Base-Base interactions energy: -241.022 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.575 local terms energy: -176.733525 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -25.984 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -302.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.637712 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -63.004 Base-Backbone interact. energy: -1.164 local terms energy: -162.708196 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -265.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838151 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.072 local terms energy: -146.496043 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -205.393984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.393984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.393984 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -54.020 Base-Backbone interact. energy: -1.990 local terms energy: -135.916253 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: 5.688 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -188.005959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.005959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.005959 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -58.227 Base-Backbone interact. energy: 0.770 local terms energy: -128.427065 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -742.918695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.918695 (E_RNA) where: Base-Base interactions energy: -520.389 where: short stacking energy: -200.976 Base-Backbone interact. energy: -1.204 local terms energy: -221.325738 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -56.412 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -686.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.066134 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -193.601 Base-Backbone interact. energy: -1.558 local terms energy: -219.186595 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -700.783092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.783092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.783092 (E_RNA) where: Base-Base interactions energy: -454.370 where: short stacking energy: -199.710 Base-Backbone interact. energy: -0.039 local terms energy: -246.374357 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -66.018 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -650.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.621357 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -203.177 Base-Backbone interact. energy: -1.377 local terms energy: -216.493574 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -539.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906065 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -145.137 Base-Backbone interact. energy: -2.602 local terms energy: -173.843011 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -29.527 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -420.791191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.791191 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.639 local terms energy: -182.122173 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -31.648 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -312.741041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.741041 (E_RNA) where: Base-Base interactions energy: -159.696 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.577 local terms energy: -154.621208 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -267.113050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.113050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.113050 (E_RNA) where: Base-Base interactions energy: -121.972 where: short stacking energy: -77.283 Base-Backbone interact. energy: 1.719 local terms energy: -146.859481 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -239.913603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.913603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.913603 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -53.064 Base-Backbone interact. energy: -0.047 local terms energy: -131.358973 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.384 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -183.348486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.348486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.348486 (E_RNA) where: Base-Base interactions energy: -49.076 where: short stacking energy: -43.068 Base-Backbone interact. energy: 2.238 local terms energy: -136.510785 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: 8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -732.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.609580 (E_RNA) where: Base-Base interactions energy: -496.415 where: short stacking energy: -192.570 Base-Backbone interact. energy: -2.204 local terms energy: -233.990996 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -694.287028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.287028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.287028 (E_RNA) where: Base-Base interactions energy: -468.945 where: short stacking energy: -194.303 Base-Backbone interact. energy: -1.648 local terms energy: -223.693668 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -675.955944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.955944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.955944 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -187.880 Base-Backbone interact. energy: -0.895 local terms energy: -229.581840 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -56.308 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -636.500501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.500501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500501 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.863 local terms energy: -238.005067 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -63.747 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -531.788151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.788151 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -146.667 Base-Backbone interact. energy: -2.909 local terms energy: -218.781079 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -409.194105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.194105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.194105 (E_RNA) where: Base-Base interactions energy: -231.242 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.467 local terms energy: -177.484914 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -349.179461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.179461 (E_RNA) where: Base-Base interactions energy: -172.171 where: short stacking energy: -99.441 Base-Backbone interact. energy: -1.380 local terms energy: -175.628647 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -287.043424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.043424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.043424 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -62.301 Base-Backbone interact. energy: -1.097 local terms energy: -133.616769 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -262.732977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.732977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.732977 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -71.070 Base-Backbone interact. energy: -1.310 local terms energy: -135.604625 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -190.693396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.693396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693396 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -54.931 Base-Backbone interact. energy: 3.127 local terms energy: -138.538792 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -22.780 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -734.309743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.309743 (E_RNA) where: Base-Base interactions energy: -482.377 where: short stacking energy: -199.322 Base-Backbone interact. energy: -1.410 local terms energy: -250.523146 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -692.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.949201 (E_RNA) where: Base-Base interactions energy: -459.421 where: short stacking energy: -199.885 Base-Backbone interact. energy: 0.223 local terms energy: -233.750569 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -691.617951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.617951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.617951 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -197.274 Base-Backbone interact. energy: 1.249 local terms energy: -253.607233 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -639.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.079455 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.487 local terms energy: -225.623984 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -534.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086737 (E_RNA) where: Base-Base interactions energy: -344.636 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.604 local terms energy: -188.847221 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -414.907809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.907809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907809 (E_RNA) where: Base-Base interactions energy: -235.949 where: short stacking energy: -109.509 Base-Backbone interact. energy: -1.306 local terms energy: -177.653383 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -22.943 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -341.866025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866025 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -102.555 Base-Backbone interact. energy: -1.056 local terms energy: -150.413493 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -303.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.707301 (E_RNA) where: Base-Base interactions energy: -156.601 where: short stacking energy: -92.943 Base-Backbone interact. energy: -0.720 local terms energy: -146.385846 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -259.183852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.183852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.183852 (E_RNA) where: Base-Base interactions energy: -116.290 where: short stacking energy: -71.205 Base-Backbone interact. energy: 0.349 local terms energy: -143.243550 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -198.025983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.025983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.025983 (E_RNA) where: Base-Base interactions energy: -59.056 where: short stacking energy: -59.092 Base-Backbone interact. energy: -1.152 local terms energy: -137.818295 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -2.437 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -738.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.843193 (E_RNA) where: Base-Base interactions energy: -488.961 where: short stacking energy: -195.923 Base-Backbone interact. energy: -5.653 local terms energy: -244.229273 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -61.944 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -675.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.456459 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -196.479 Base-Backbone interact. energy: -0.406 local terms energy: -220.274958 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -651.023069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.023069 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -185.256 Base-Backbone interact. energy: -1.287 local terms energy: -216.872027 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -55.696 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -643.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793668 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -188.985 Base-Backbone interact. energy: -1.197 local terms energy: -212.132770 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -507.959297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959297 (E_RNA) where: Base-Base interactions energy: -311.362 where: short stacking energy: -132.201 Base-Backbone interact. energy: -3.845 local terms energy: -192.752818 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -407.068763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.068763 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.853 local terms energy: -167.401895 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -347.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.359397 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -109.276 Base-Backbone interact. energy: -2.589 local terms energy: -151.101204 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -275.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879663 (E_RNA) where: Base-Base interactions energy: -133.746 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.269 local terms energy: -141.864552 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -284.481634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.481634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.481634 (E_RNA) where: Base-Base interactions energy: -145.601 where: short stacking energy: -80.106 Base-Backbone interact. energy: 4.186 local terms energy: -143.066982 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -196.290917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.290917 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -40.428 Base-Backbone interact. energy: 1.028 local terms energy: -123.201169 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -718.917751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.917751 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -212.358 Base-Backbone interact. energy: 0.524 local terms energy: -244.748949 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -673.327340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.327340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.327340 (E_RNA) where: Base-Base interactions energy: -453.893 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.807 local terms energy: -218.627647 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -668.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.237636 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -195.469 Base-Backbone interact. energy: -1.524 local terms energy: -221.317976 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -638.274178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.274178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.274178 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -185.379 Base-Backbone interact. energy: -0.081 local terms energy: -215.649199 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -479.570757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.570757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.570757 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -132.498 Base-Backbone interact. energy: -1.243 local terms energy: -183.091588 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -22.489 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -418.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835494 (E_RNA) where: Base-Base interactions energy: -243.810 where: short stacking energy: -129.906 Base-Backbone interact. energy: 0.555 local terms energy: -175.580654 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -26.090 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -337.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.749615 (E_RNA) where: Base-Base interactions energy: -175.639 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.439 local terms energy: -161.671569 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -17.388 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -272.880810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.880810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880810 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.958 local terms energy: -147.947445 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -283.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.723937 (E_RNA) where: Base-Base interactions energy: -136.684 where: short stacking energy: -71.188 Base-Backbone interact. energy: 0.947 local terms energy: -147.986590 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -181.054280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.054280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.054280 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -46.474 Base-Backbone interact. energy: 2.376 local terms energy: -127.711308 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: 5.343 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.179810 (E_RNA) where: Base-Base interactions energy: -480.707 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.481 local terms energy: -239.991367 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -692.781024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.781024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.781024 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -181.712 Base-Backbone interact. energy: -3.451 local terms energy: -234.376613 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -664.104449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.104449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.104449 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.452 local terms energy: -240.275646 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -648.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.104427 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -174.011 Base-Backbone interact. energy: -1.709 local terms energy: -218.417270 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -486.342552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342552 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -145.585 Base-Backbone interact. energy: 0.859 local terms energy: -181.739801 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -32.453 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -411.902284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.902284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.902284 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -108.612 Base-Backbone interact. energy: -1.232 local terms energy: -178.481570 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -332.293002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.293002 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -86.314 Base-Backbone interact. energy: 0.274 local terms energy: -157.448730 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -319.873720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.873720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.873720 (E_RNA) where: Base-Base interactions energy: -165.003 where: short stacking energy: -95.064 Base-Backbone interact. energy: 2.543 local terms energy: -157.413204 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -15.033 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -245.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.946752 (E_RNA) where: Base-Base interactions energy: -116.742 where: short stacking energy: -71.942 Base-Backbone interact. energy: -3.041 local terms energy: -126.164382 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.230 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -183.559156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.559156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.559156 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -43.444 Base-Backbone interact. energy: -1.466 local terms energy: -129.008504 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -718.102401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.102401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.102401 (E_RNA) where: Base-Base interactions energy: -484.654 where: short stacking energy: -204.907 Base-Backbone interact. energy: -0.480 local terms energy: -232.968095 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -678.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.559080 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -197.989 Base-Backbone interact. energy: 1.086 local terms energy: -230.703641 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -666.539013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.539013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.539013 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -195.290 Base-Backbone interact. energy: -1.928 local terms energy: -231.195738 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -648.137222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.137222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.137222 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -207.200 Base-Backbone interact. energy: -1.020 local terms energy: -212.050036 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -64.120 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -527.372804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372804 (E_RNA) where: Base-Base interactions energy: -325.709 where: short stacking energy: -152.329 Base-Backbone interact. energy: -1.545 local terms energy: -200.119383 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -426.435296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.435296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.435296 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -119.044 Base-Backbone interact. energy: -1.275 local terms energy: -180.630853 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -19.897 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -341.711439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.711439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.711439 (E_RNA) where: Base-Base interactions energy: -169.731 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.771 local terms energy: -171.209687 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -13.520 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -322.151450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151450 (E_RNA) where: Base-Base interactions energy: -160.415 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.697 local terms energy: -161.039592 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -189.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.811832 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -51.730 Base-Backbone interact. energy: 2.217 local terms energy: -126.691874 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.792 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -235.763881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.763881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.763881 (E_RNA) where: Base-Base interactions energy: -98.435 where: short stacking energy: -57.259 Base-Backbone interact. energy: -2.478 local terms energy: -134.850039 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -742.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.654250 (E_RNA) where: Base-Base interactions energy: -507.502 where: short stacking energy: -211.277 Base-Backbone interact. energy: -0.517 local terms energy: -234.635153 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -63.871 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -693.941450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.941450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.941450 (E_RNA) where: Base-Base interactions energy: -457.507 where: short stacking energy: -191.122 Base-Backbone interact. energy: -1.677 local terms energy: -234.758157 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -664.761709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.761709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.761709 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -191.521 Base-Backbone interact. energy: -1.121 local terms energy: -222.516078 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -649.066524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.066524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.066524 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -193.163 Base-Backbone interact. energy: -1.614 local terms energy: -223.561183 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -62.475 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -529.291513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291513 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -137.035 Base-Backbone interact. energy: -1.563 local terms energy: -191.029573 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -439.749471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.749471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.749471 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.529 local terms energy: -200.040581 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -26.588 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -356.193387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.193387 (E_RNA) where: Base-Base interactions energy: -191.620 where: short stacking energy: -97.662 Base-Backbone interact. energy: -1.532 local terms energy: -163.041803 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -293.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.394078 (E_RNA) where: Base-Base interactions energy: -161.339 where: short stacking energy: -90.974 Base-Backbone interact. energy: 1.734 local terms energy: -133.789105 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -204.813956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.813956 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -61.007 Base-Backbone interact. energy: 2.152 local terms energy: -136.335182 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: 1.482 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -195.828867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.828867 (E_RNA) where: Base-Base interactions energy: -78.058 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.316 local terms energy: -117.455617 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: 11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -735.895775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.895775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.895775 (E_RNA) where: Base-Base interactions energy: -491.679 where: short stacking energy: -217.137 Base-Backbone interact. energy: 0.380 local terms energy: -244.596790 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -693.262953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.262953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.262953 (E_RNA) where: Base-Base interactions energy: -456.413 where: short stacking energy: -191.295 Base-Backbone interact. energy: -1.139 local terms energy: -235.711590 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -663.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.654001 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -190.434 Base-Backbone interact. energy: -2.106 local terms energy: -236.503503 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -634.361541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.361541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.361541 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -178.298 Base-Backbone interact. energy: -0.660 local terms energy: -222.125297 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -59.590 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -522.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.842690 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -136.202 Base-Backbone interact. energy: -1.871 local terms energy: -174.734823 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -413.489182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.489182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.489182 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.215 local terms energy: -180.256096 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -293.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.753834 (E_RNA) where: Base-Base interactions energy: -146.353 where: short stacking energy: -78.849 Base-Backbone interact. energy: 0.112 local terms energy: -147.512538 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -318.556404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.556404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.556404 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -84.638 Base-Backbone interact. energy: -1.284 local terms energy: -150.328852 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -196.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.046712 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.488 local terms energy: -125.480131 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: 10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -205.708228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.708228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708228 (E_RNA) where: Base-Base interactions energy: -76.727 where: short stacking energy: -58.129 Base-Backbone interact. energy: 0.186 local terms energy: -129.167428 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: 3.151 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -726.312097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.312097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.312097 (E_RNA) where: Base-Base interactions energy: -486.775 where: short stacking energy: -216.643 Base-Backbone interact. energy: 1.350 local terms energy: -240.886773 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -64.277 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -684.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.284399 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.707 local terms energy: -241.462796 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -666.534292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.534292 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -197.612 Base-Backbone interact. energy: -1.445 local terms energy: -240.038984 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -66.448 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -644.056751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.056751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.056751 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -203.033 Base-Backbone interact. energy: -0.813 local terms energy: -232.197835 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -489.373776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.373776 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.678 local terms energy: -184.993314 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -402.396676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.396676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.396676 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -118.948 Base-Backbone interact. energy: 2.338 local terms energy: -155.749129 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -314.384208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.384208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.384208 (E_RNA) where: Base-Base interactions energy: -157.510 where: short stacking energy: -86.338 Base-Backbone interact. energy: 2.632 local terms energy: -159.506495 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -8.891 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -307.973002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.973002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.973002 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.581 local terms energy: -157.985461 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -231.051551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.051551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.051551 (E_RNA) where: Base-Base interactions energy: -87.111 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.739 local terms energy: -143.200705 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -23.371 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -208.351557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.351557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.351557 (E_RNA) where: Base-Base interactions energy: -66.482 where: short stacking energy: -55.970 Base-Backbone interact. energy: 4.072 local terms energy: -145.941360 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -11.239 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -690.331538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.331538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.331538 (E_RNA) where: Base-Base interactions energy: -460.116 where: short stacking energy: -196.582 Base-Backbone interact. energy: -3.647 local terms energy: -226.568881 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -705.370653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.370653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.370653 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -197.821 Base-Backbone interact. energy: -1.037 local terms energy: -252.892359 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -71.790 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -641.760997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.760997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.760997 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -192.532 Base-Backbone interact. energy: -0.166 local terms energy: -216.583953 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -59.325 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -640.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.108684 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -193.169 Base-Backbone interact. energy: -1.683 local terms energy: -235.095653 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -510.004010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004010 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.397 local terms energy: -184.343625 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -29.238 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -396.924354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.924354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.924354 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -103.686 Base-Backbone interact. energy: -1.523 local terms energy: -160.684433 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -27.341 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -354.126531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126531 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.241 local terms energy: -178.858087 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -311.398434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.398434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.398434 (E_RNA) where: Base-Base interactions energy: -153.400 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.429 local terms energy: -157.569750 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -216.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.418093 (E_RNA) where: Base-Base interactions energy: -75.732 where: short stacking energy: -53.798 Base-Backbone interact. energy: 1.768 local terms energy: -142.453807 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -6.868 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -195.585217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.585217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.585217 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -51.866 Base-Backbone interact. energy: -1.857 local terms energy: -114.566661 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: 1.241 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -697.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.825748 (E_RNA) where: Base-Base interactions energy: -460.802 where: short stacking energy: -188.460 Base-Backbone interact. energy: -1.083 local terms energy: -235.939821 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -58.709 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: 239 Temperature: 0.950000 Total energy: -722.301066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.301066 (E_RNA) where: Base-Base interactions energy: -489.527 where: short stacking energy: -217.144 Base-Backbone interact. energy: -0.367 local terms energy: -232.406386 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -661.857872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.857872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.857872 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -181.853 Base-Backbone interact. energy: -1.726 local terms energy: -236.058634 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -615.077061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.077061 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -176.818 Base-Backbone interact. energy: -1.835 local terms energy: -222.215587 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -502.326006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326006 (E_RNA) where: Base-Base interactions energy: -317.413 where: short stacking energy: -133.061 Base-Backbone interact. energy: -2.212 local terms energy: -182.700360 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -432.511364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.511364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.511364 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -115.567 Base-Backbone interact. energy: -1.194 local terms energy: -182.681885 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -367.523754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.523754 (E_RNA) where: Base-Base interactions energy: -196.999 where: short stacking energy: -109.901 Base-Backbone interact. energy: -1.288 local terms energy: -169.236209 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -321.720785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.720785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.720785 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -79.636 Base-Backbone interact. energy: -1.360 local terms energy: -165.977284 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -9.540 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -195.569020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.569020 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -53.560 Base-Backbone interact. energy: -0.467 local terms energy: -128.880513 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -181.650567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.650567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.650567 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -54.295 Base-Backbone interact. energy: 0.462 local terms energy: -120.645249 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: 13.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -720.395323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.395323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.395323 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.913 local terms energy: -250.382867 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -698.389076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.389076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.389076 (E_RNA) where: Base-Base interactions energy: -457.439 where: short stacking energy: -186.897 Base-Backbone interact. energy: -1.984 local terms energy: -238.966729 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -56.905 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -668.248660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.248660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.248660 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -191.698 Base-Backbone interact. energy: -2.854 local terms energy: -226.041120 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -61.939 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -613.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127271 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -193.798 Base-Backbone interact. energy: -1.074 local terms energy: -222.930791 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -450.682928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682928 (E_RNA) where: Base-Base interactions energy: -270.798 where: short stacking energy: -136.022 Base-Backbone interact. energy: -1.108 local terms energy: -178.777205 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -493.378260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.378260 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.238 local terms energy: -192.378715 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -339.625682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.625682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.625682 (E_RNA) where: Base-Base interactions energy: -173.048 where: short stacking energy: -85.845 Base-Backbone interact. energy: -0.330 local terms energy: -166.248488 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -279.847710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.847710 (E_RNA) where: Base-Base interactions energy: -121.150 where: short stacking energy: -65.295 Base-Backbone interact. energy: -1.894 local terms energy: -156.803642 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -200.652248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652248 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -61.496 Base-Backbone interact. energy: 0.244 local terms energy: -129.348917 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -178.806530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.806530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.806530 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -52.957 Base-Backbone interact. energy: 2.337 local terms energy: -113.881891 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -723.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.399849 (E_RNA) where: Base-Base interactions energy: -471.738 where: short stacking energy: -221.941 Base-Backbone interact. energy: -1.811 local terms energy: -249.851386 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -73.082 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -692.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.021933 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.781 local terms energy: -256.128076 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -652.312359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.312359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.312359 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -181.338 Base-Backbone interact. energy: -1.736 local terms energy: -225.101676 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -55.242 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -600.767179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767179 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.398 local terms energy: -211.339986 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.281 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: 241 Temperature: 1.100000 Total energy: -450.064838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.064838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064838 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.541 local terms energy: -185.547852 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -479.908539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.908539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.908539 (E_RNA) where: Base-Base interactions energy: -302.030 where: short stacking energy: -137.926 Base-Backbone interact. energy: -1.071 local terms energy: -176.806734 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -340.706213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.706213 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -90.911 Base-Backbone interact. energy: 0.578 local terms energy: -162.109289 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -30.365 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -204.888990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888990 (E_RNA) where: Base-Base interactions energy: -68.433 where: short stacking energy: -53.489 Base-Backbone interact. energy: 0.146 local terms energy: -136.601374 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -200.380911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.380911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.380911 (E_RNA) where: Base-Base interactions energy: -74.613 where: short stacking energy: -60.219 Base-Backbone interact. energy: -1.319 local terms energy: -124.448998 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: 9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -205.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.212971 (E_RNA) where: Base-Base interactions energy: -53.590 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.705 local terms energy: -150.918446 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -728.029115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.029115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.029115 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -214.015 Base-Backbone interact. energy: -0.014 local terms energy: -248.213374 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -690.829296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.829296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.829296 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -210.058 Base-Backbone interact. energy: -0.455 local terms energy: -241.290520 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -631.923427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.923427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.923427 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -192.224 Base-Backbone interact. energy: -2.191 local terms energy: -224.122032 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -60.170 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -629.659136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.659136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.659136 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -167.729 Base-Backbone interact. energy: -1.084 local terms energy: -211.634880 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -538.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527119 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.383 local terms energy: -200.659171 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -416.882900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.882900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.882900 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -122.987 Base-Backbone interact. energy: -1.059 local terms energy: -171.726567 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -22.425 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -348.065920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.065920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.065920 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -100.491 Base-Backbone interact. energy: -2.300 local terms energy: -155.199008 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -221.718034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718034 (E_RNA) where: Base-Base interactions energy: -71.888 where: short stacking energy: -52.199 Base-Backbone interact. energy: 0.378 local terms energy: -150.207434 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: 8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -206.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.432257 (E_RNA) where: Base-Base interactions energy: -76.283 where: short stacking energy: -43.386 Base-Backbone interact. energy: -1.816 local terms energy: -128.333171 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: 7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -179.684456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.684456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.684456 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -36.732 Base-Backbone interact. energy: 1.835 local terms energy: -131.956841 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.582 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -714.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.948150 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -209.629 Base-Backbone interact. energy: -0.581 local terms energy: -231.004120 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -64.360 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -671.898179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.898179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.898179 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -195.015 Base-Backbone interact. energy: 0.135 local terms energy: -227.708888 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -628.781263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.781263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781263 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -181.244 Base-Backbone interact. energy: -1.427 local terms energy: -229.054518 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -657.859947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.859947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.859947 (E_RNA) where: Base-Base interactions energy: -448.644 where: short stacking energy: -178.922 Base-Backbone interact. energy: 1.037 local terms energy: -210.253150 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -489.380806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380806 (E_RNA) where: Base-Base interactions energy: -294.370 where: short stacking energy: -132.384 Base-Backbone interact. energy: -1.356 local terms energy: -193.654781 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -413.880232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.880232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.880232 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -97.324 Base-Backbone interact. energy: -1.832 local terms energy: -177.564902 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -342.169820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.169820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.169820 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.014 local terms energy: -163.634352 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -208.604854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604854 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -63.107 Base-Backbone interact. energy: -1.409 local terms energy: -134.868695 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: 7.908 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -207.135190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135190 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -58.529 Base-Backbone interact. energy: -1.004 local terms energy: -144.115058 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -179.374664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.374664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.374664 (E_RNA) where: Base-Base interactions energy: -73.776 where: short stacking energy: -55.012 Base-Backbone interact. energy: 3.440 local terms energy: -109.038363 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: 10.025 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -720.053168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.053168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.053168 (E_RNA) where: Base-Base interactions energy: -483.733 where: short stacking energy: -209.239 Base-Backbone interact. energy: -1.271 local terms energy: -235.049714 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -63.189 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -686.917664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.917664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.917664 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -200.978 Base-Backbone interact. energy: 1.253 local terms energy: -243.457449 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -66.048 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -681.884376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.884376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.884376 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -191.805 Base-Backbone interact. energy: -0.682 local terms energy: -230.448926 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -610.025532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.025532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025532 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.347 local terms energy: -222.917753 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -552.499806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499806 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -155.615 Base-Backbone interact. energy: -1.131 local terms energy: -196.987074 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -449.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.188935 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -119.926 Base-Backbone interact. energy: 0.568 local terms energy: -168.715314 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -16.306 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -359.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899149 (E_RNA) where: Base-Base interactions energy: -205.982 where: short stacking energy: -100.663 Base-Backbone interact. energy: 2.260 local terms energy: -156.176653 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -15.297 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: 244 Temperature: 1.250000 Total energy: -219.103731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.103731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.103731 (E_RNA) where: Base-Base interactions energy: -78.212 where: short stacking energy: -40.481 Base-Backbone interact. energy: 1.958 local terms energy: -142.850041 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: 1.640 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -194.394209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.394209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.394209 (E_RNA) where: Base-Base interactions energy: -73.494 where: short stacking energy: -69.131 Base-Backbone interact. energy: 1.886 local terms energy: -122.786192 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -201.193382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.193382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193382 (E_RNA) where: Base-Base interactions energy: -82.218 where: short stacking energy: -48.777 Base-Backbone interact. energy: 0.722 local terms energy: -119.697091 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: 4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -728.587146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.587146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.587146 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -210.112 Base-Backbone interact. energy: -2.158 local terms energy: -239.162436 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -714.083330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.083330 (E_RNA) where: Base-Base interactions energy: -486.739 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.738 local terms energy: -226.606847 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -684.166996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.166996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.166996 (E_RNA) where: Base-Base interactions energy: -454.965 where: short stacking energy: -210.680 Base-Backbone interact. energy: -0.479 local terms energy: -228.722512 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -616.582280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.582280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582280 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -176.285 Base-Backbone interact. energy: -1.434 local terms energy: -207.382005 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -54.262 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.239547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239547 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.050 local terms energy: -200.480200 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -444.941467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.941467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941467 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.718 local terms energy: -183.627259 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -322.775258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.775258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.775258 (E_RNA) where: Base-Base interactions energy: -179.009 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.863 local terms energy: -142.903417 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -240.265682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.265682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.265682 (E_RNA) where: Base-Base interactions energy: -98.028 where: short stacking energy: -72.092 Base-Backbone interact. energy: 1.799 local terms energy: -144.037104 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -196.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855963 (E_RNA) where: Base-Base interactions energy: -67.276 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.310 local terms energy: -129.269754 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -197.447914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.447914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.447914 (E_RNA) where: Base-Base interactions energy: -62.617 where: short stacking energy: -52.436 Base-Backbone interact. energy: -1.058 local terms energy: -133.773325 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: 11.088 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -725.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.621824 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -215.869 Base-Backbone interact. energy: 1.067 local terms energy: -261.116458 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -702.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.635208 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -201.661 Base-Backbone interact. energy: -1.240 local terms energy: -233.260303 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -62.604 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -662.285016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.285016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.285016 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -184.857 Base-Backbone interact. energy: 1.293 local terms energy: -233.807749 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -634.370222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.370222 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.045 local terms energy: -224.252170 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -574.200103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200103 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -163.779 Base-Backbone interact. energy: -1.012 local terms energy: -196.035060 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.834 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -415.151032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.151032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.151032 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -115.715 Base-Backbone interact. energy: 0.255 local terms energy: -187.653047 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -318.364016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.364016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.364016 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -85.973 Base-Backbone interact. energy: 2.344 local terms energy: -146.902533 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -256.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031849 (E_RNA) where: Base-Base interactions energy: -113.794 where: short stacking energy: -73.678 Base-Backbone interact. energy: -1.264 local terms energy: -140.973672 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -210.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.451191 (E_RNA) where: Base-Base interactions energy: -68.112 where: short stacking energy: -48.602 Base-Backbone interact. energy: -0.838 local terms energy: -141.501182 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -0.664 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -182.751377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.751377 (E_RNA) where: Base-Base interactions energy: -60.015 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.452 local terms energy: -122.284273 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -10.905 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -714.177156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.177156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.177156 (E_RNA) where: Base-Base interactions energy: -481.721 where: short stacking energy: -204.388 Base-Backbone interact. energy: -3.848 local terms energy: -228.607853 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -693.317578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.317578 (E_RNA) where: Base-Base interactions energy: -459.913 where: short stacking energy: -202.238 Base-Backbone interact. energy: 1.867 local terms energy: -235.272310 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -58.218 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -672.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.343131 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.058 local terms energy: -229.818206 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -666.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.403833 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -192.797 Base-Backbone interact. energy: -0.757 local terms energy: -220.916763 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -566.979633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979633 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.236 local terms energy: -210.543507 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -48.891 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -420.761680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.761680 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -119.027 Base-Backbone interact. energy: 0.079 local terms energy: -181.950614 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -284.806925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.806925 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -79.945 Base-Backbone interact. energy: 1.402 local terms energy: -156.620200 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -284.669236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.669236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.669236 (E_RNA) where: Base-Base interactions energy: -137.476 where: short stacking energy: -73.557 Base-Backbone interact. energy: -1.507 local terms energy: -145.686294 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -188.515986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.515986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.515986 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -60.752 Base-Backbone interact. energy: 0.780 local terms energy: -127.783170 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: 5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -204.045398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.045398 (E_RNA) where: Base-Base interactions energy: -62.279 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.712 local terms energy: -141.054521 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -714.445828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.445828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.445828 (E_RNA) where: Base-Base interactions energy: -488.115 where: short stacking energy: -189.676 Base-Backbone interact. energy: -1.048 local terms energy: -225.282983 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -709.486501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.486501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.486501 (E_RNA) where: Base-Base interactions energy: -466.980 where: short stacking energy: -205.246 Base-Backbone interact. energy: -2.360 local terms energy: -240.146404 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -687.487029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.487029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.487029 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -197.838 Base-Backbone interact. energy: -0.088 local terms energy: -236.809354 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -653.561645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.561645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.561645 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -192.693 Base-Backbone interact. energy: 0.060 local terms energy: -225.384580 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -554.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003818 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -159.284 Base-Backbone interact. energy: -1.398 local terms energy: -207.785210 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -53.167 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -419.312455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.312455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312455 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.031 local terms energy: -166.758441 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -27.331 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -280.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.642502 (E_RNA) where: Base-Base interactions energy: -126.459 where: short stacking energy: -91.603 Base-Backbone interact. energy: -1.317 local terms energy: -152.866454 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -218.161503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.161503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.161503 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.600 local terms energy: -140.769700 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -209.832507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.832507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.832507 (E_RNA) where: Base-Base interactions energy: -84.305 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.735 local terms energy: -124.792240 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -180.798962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.798962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.798962 (E_RNA) where: Base-Base interactions energy: -54.235 where: short stacking energy: -49.189 Base-Backbone interact. energy: -1.207 local terms energy: -125.356705 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -733.978824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.978824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.978824 (E_RNA) where: Base-Base interactions energy: -486.635 where: short stacking energy: -202.661 Base-Backbone interact. energy: -1.577 local terms energy: -245.766273 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -65.215 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -703.607085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.607085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.607085 (E_RNA) where: Base-Base interactions energy: -456.484 where: short stacking energy: -207.102 Base-Backbone interact. energy: 0.264 local terms energy: -247.386354 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -683.981245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.981245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.981245 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.711 local terms energy: -230.400320 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -653.695822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.695822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.695822 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -189.809 Base-Backbone interact. energy: -0.302 local terms energy: -235.058959 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -567.721980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721980 (E_RNA) where: Base-Base interactions energy: -359.657 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.604 local terms energy: -207.460685 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -410.970291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.970291 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.674 local terms energy: -170.463249 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -339.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690591 (E_RNA) where: Base-Base interactions energy: -175.025 where: short stacking energy: -91.777 Base-Backbone interact. energy: 1.050 local terms energy: -165.716035 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -201.761615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761615 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.187 local terms energy: -132.409341 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -200.169550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.169550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.169550 (E_RNA) where: Base-Base interactions energy: -77.999 where: short stacking energy: -54.780 Base-Backbone interact. energy: 0.738 local terms energy: -122.908123 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: 5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -181.380713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.380713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.380713 (E_RNA) where: Base-Base interactions energy: -55.548 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.965 local terms energy: -124.868455 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -12.627 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -727.160745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.160745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.160745 (E_RNA) where: Base-Base interactions energy: -488.225 where: short stacking energy: -216.508 Base-Backbone interact. energy: 1.048 local terms energy: -239.984308 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -711.740902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.740902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.740902 (E_RNA) where: Base-Base interactions energy: -482.188 where: short stacking energy: -190.926 Base-Backbone interact. energy: -2.065 local terms energy: -227.487360 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -59.861 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -680.810613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.810613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.810613 (E_RNA) where: Base-Base interactions energy: -463.492 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.001 local terms energy: -217.317029 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -630.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222070 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -171.862 Base-Backbone interact. energy: 1.004 local terms energy: -228.054963 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -561.516797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516797 (E_RNA) where: Base-Base interactions energy: -346.256 where: short stacking energy: -163.552 Base-Backbone interact. energy: 0.603 local terms energy: -215.863966 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -28.787 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -411.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.358458 (E_RNA) where: Base-Base interactions energy: -240.952 where: short stacking energy: -116.558 Base-Backbone interact. energy: -2.346 local terms energy: -168.060882 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -354.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.618499 (E_RNA) where: Base-Base interactions energy: -196.637 where: short stacking energy: -97.417 Base-Backbone interact. energy: 0.955 local terms energy: -158.936450 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -205.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.172510 (E_RNA) where: Base-Base interactions energy: -88.398 where: short stacking energy: -52.511 Base-Backbone interact. energy: 0.732 local terms energy: -117.507348 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: 6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -192.856945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.856945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.856945 (E_RNA) where: Base-Base interactions energy: -56.438 where: short stacking energy: -40.466 Base-Backbone interact. energy: -1.241 local terms energy: -135.178295 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -187.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230262 (E_RNA) where: Base-Base interactions energy: -70.152 where: short stacking energy: -45.582 Base-Backbone interact. energy: -1.243 local terms energy: -115.834686 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -737.468557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.468557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.468557 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -216.362 Base-Backbone interact. energy: -0.719 local terms energy: -257.945327 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -79.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -712.799079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.799079 (E_RNA) where: Base-Base interactions energy: -478.339 where: short stacking energy: -203.770 Base-Backbone interact. energy: -1.435 local terms energy: -233.025723 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -59.291 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -668.145568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.145568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.145568 (E_RNA) where: Base-Base interactions energy: -454.848 where: short stacking energy: -181.956 Base-Backbone interact. energy: 1.083 local terms energy: -214.380477 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -666.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.894077 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.599 local terms energy: -231.042626 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -62.982 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -568.810506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810506 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.142 local terms energy: -198.526734 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -358.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.115787 (E_RNA) where: Base-Base interactions energy: -180.592 where: short stacking energy: -80.577 Base-Backbone interact. energy: -1.064 local terms energy: -176.459544 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -407.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.878852 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -105.288 Base-Backbone interact. energy: -1.328 local terms energy: -168.542207 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -215.517642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.517642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.517642 (E_RNA) where: Base-Base interactions energy: -68.713 where: short stacking energy: -66.117 Base-Backbone interact. energy: 0.139 local terms energy: -146.943922 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -5.522 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -202.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.113066 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.806 local terms energy: -144.237294 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -188.557365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.557365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.557365 (E_RNA) where: Base-Base interactions energy: -70.575 where: short stacking energy: -55.287 Base-Backbone interact. energy: -0.726 local terms energy: -117.256300 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: 11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -733.675193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.675193 (E_RNA) where: Base-Base interactions energy: -477.885 where: short stacking energy: -213.323 Base-Backbone interact. energy: -1.333 local terms energy: -254.457017 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -74.499 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -694.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.156376 (E_RNA) where: Base-Base interactions energy: -464.490 where: short stacking energy: -190.143 Base-Backbone interact. energy: -1.526 local terms energy: -228.141041 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -60.568 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -670.506538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.506538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.506538 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -194.473 Base-Backbone interact. energy: -1.662 local terms energy: -233.816668 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -649.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.233732 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -188.931 Base-Backbone interact. energy: -0.876 local terms energy: -213.925035 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -63.972 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -556.064457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064457 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -140.049 Base-Backbone interact. energy: -2.098 local terms energy: -217.286471 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -433.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.687404 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -119.357 Base-Backbone interact. energy: 0.656 local terms energy: -179.566223 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -23.669 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -392.832139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832139 (E_RNA) where: Base-Base interactions energy: -235.955 where: short stacking energy: -109.494 Base-Backbone interact. energy: -1.338 local terms energy: -155.539830 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -198.648552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.648552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.648552 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -51.635 Base-Backbone interact. energy: -1.032 local terms energy: -136.504974 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -196.890498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.890498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890498 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -36.695 Base-Backbone interact. energy: -1.288 local terms energy: -156.158319 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -192.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697165 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -46.577 Base-Backbone interact. energy: -2.899 local terms energy: -125.861102 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: 7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -733.692497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.692497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.692497 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -222.930 Base-Backbone interact. energy: -1.435 local terms energy: -252.470807 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -707.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.167310 (E_RNA) where: Base-Base interactions energy: -466.186 where: short stacking energy: -206.715 Base-Backbone interact. energy: -1.359 local terms energy: -239.621810 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -670.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.460475 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -189.192 Base-Backbone interact. energy: 0.716 local terms energy: -250.889406 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.042338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042338 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.807 local terms energy: -196.249465 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -617.051737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.051737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.051737 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.373 local terms energy: -193.522307 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -436.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.785647 (E_RNA) where: Base-Base interactions energy: -255.061 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.679 local terms energy: -180.045959 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -389.856771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.856771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.856771 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -100.342 Base-Backbone interact. energy: 4.044 local terms energy: -155.775813 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -218.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.239570 (E_RNA) where: Base-Base interactions energy: -87.194 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.275 local terms energy: -130.770205 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -197.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.808695 (E_RNA) where: Base-Base interactions energy: -56.701 where: short stacking energy: -53.616 Base-Backbone interact. energy: 0.204 local terms energy: -141.311910 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -2.486 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: 253 Temperature: 1.350000 Total energy: -181.218088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.218088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.218088 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -32.418 Base-Backbone interact. energy: -1.035 local terms energy: -136.264379 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -735.716206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.716206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.716206 (E_RNA) where: Base-Base interactions energy: -474.764 where: short stacking energy: -217.050 Base-Backbone interact. energy: -0.156 local terms energy: -260.796632 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -714.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.665467 (E_RNA) where: Base-Base interactions energy: -482.690 where: short stacking energy: -214.732 Base-Backbone interact. energy: -1.504 local terms energy: -230.471770 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -61.058 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -661.205683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.205683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.205683 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -194.498 Base-Backbone interact. energy: -0.988 local terms energy: -234.914946 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.689583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689583 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.611 local terms energy: -201.330180 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -612.136662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.136662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136662 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -180.645 Base-Backbone interact. energy: 0.119 local terms energy: -198.398781 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -441.816206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.816206 (E_RNA) where: Base-Base interactions energy: -259.682 where: short stacking energy: -130.375 Base-Backbone interact. energy: -1.048 local terms energy: -181.086592 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -437.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.999700 (E_RNA) where: Base-Base interactions energy: -285.225 where: short stacking energy: -109.754 Base-Backbone interact. energy: -3.022 local terms energy: -149.752847 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -228.099448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099448 (E_RNA) where: Base-Base interactions energy: -89.080 where: short stacking energy: -81.079 Base-Backbone interact. energy: 1.954 local terms energy: -140.973322 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -194.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.697059 (E_RNA) where: Base-Base interactions energy: -81.749 where: short stacking energy: -72.803 Base-Backbone interact. energy: -1.445 local terms energy: -111.502880 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.259 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -174.460287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.460287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.460287 (E_RNA) where: Base-Base interactions energy: -55.673 where: short stacking energy: -50.581 Base-Backbone interact. energy: -1.343 local terms energy: -117.444248 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -735.687782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.687782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.687782 (E_RNA) where: Base-Base interactions energy: -484.284 where: short stacking energy: -220.791 Base-Backbone interact. energy: -2.765 local terms energy: -248.638987 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -74.774 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -694.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.836108 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -201.485 Base-Backbone interact. energy: -0.775 local terms energy: -228.532427 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -653.252478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.252478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.252478 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -188.984 Base-Backbone interact. energy: 0.068 local terms energy: -226.907580 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -643.768705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.768705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.768705 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.580 local terms energy: -205.633967 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -599.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.288554 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -176.859 Base-Backbone interact. energy: -2.136 local terms energy: -213.286439 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -448.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428309 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.860 local terms energy: -164.544672 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -25.263 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -392.074248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.074248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.074248 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -102.518 Base-Backbone interact. energy: -2.417 local terms energy: -160.605834 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -215.531634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.531634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.531634 (E_RNA) where: Base-Base interactions energy: -66.946 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.438 local terms energy: -148.147661 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: 4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -189.747244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.747244 (E_RNA) where: Base-Base interactions energy: -55.909 where: short stacking energy: -43.834 Base-Backbone interact. energy: 0.760 local terms energy: -134.598789 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -185.676176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.676176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.676176 (E_RNA) where: Base-Base interactions energy: -51.399 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.064 local terms energy: -134.213364 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -19.929 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -729.034450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.034450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.034450 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -215.659 Base-Backbone interact. energy: -0.841 local terms energy: -246.118229 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -69.769 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -718.387011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.387011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.387011 (E_RNA) where: Base-Base interactions energy: -469.588 where: short stacking energy: -214.703 Base-Backbone interact. energy: -0.949 local terms energy: -247.850070 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -659.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.785633 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -196.511 Base-Backbone interact. energy: -0.767 local terms energy: -230.317806 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -615.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039537 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -163.701 Base-Backbone interact. energy: 0.519 local terms energy: -208.050338 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.745316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745316 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -166.715 Base-Backbone interact. energy: 0.186 local terms energy: -186.205037 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -429.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.143864 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -128.205 Base-Backbone interact. energy: -1.018 local terms energy: -182.979312 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -353.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.600282 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -89.302 Base-Backbone interact. energy: 1.347 local terms energy: -148.351640 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -29.887 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -217.003537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.003537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.003537 (E_RNA) where: Base-Base interactions energy: -86.520 where: short stacking energy: -62.405 Base-Backbone interact. energy: 0.611 local terms energy: -131.094861 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -203.881199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881199 (E_RNA) where: Base-Base interactions energy: -69.524 where: short stacking energy: -45.146 Base-Backbone interact. energy: -1.018 local terms energy: -133.340019 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -189.346441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.346441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.346441 (E_RNA) where: Base-Base interactions energy: -49.135 where: short stacking energy: -36.837 Base-Backbone interact. energy: 1.909 local terms energy: -142.121086 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -709.556735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.556735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.556735 (E_RNA) where: Base-Base interactions energy: -473.828 where: short stacking energy: -203.235 Base-Backbone interact. energy: -0.348 local terms energy: -235.381132 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -706.586572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.586572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.586572 (E_RNA) where: Base-Base interactions energy: -460.955 where: short stacking energy: -204.432 Base-Backbone interact. energy: -1.129 local terms energy: -244.502297 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -72.378 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -664.427820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.427820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.427820 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -191.517 Base-Backbone interact. energy: -1.481 local terms energy: -232.146565 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -64.401 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: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -612.543057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.543057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543057 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -170.770 Base-Backbone interact. energy: -2.457 local terms energy: -200.100371 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -60.808 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -542.530615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530615 (E_RNA) where: Base-Base interactions energy: -343.875 where: short stacking energy: -158.249 Base-Backbone interact. energy: 0.322 local terms energy: -198.977177 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -42.679 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -408.296351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.296351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.296351 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -110.758 Base-Backbone interact. energy: -2.095 local terms energy: -174.774110 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -396.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043028 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.452 local terms energy: -160.682609 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -216.904471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904471 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.488 local terms energy: -136.685723 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -252.131132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.131132 (E_RNA) where: Base-Base interactions energy: -115.478 where: short stacking energy: -78.944 Base-Backbone interact. energy: 0.501 local terms energy: -137.154023 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -179.638169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638169 (E_RNA) where: Base-Base interactions energy: -51.100 where: short stacking energy: -28.582 Base-Backbone interact. energy: -1.013 local terms energy: -127.525294 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -735.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.158637 (E_RNA) where: Base-Base interactions energy: -485.560 where: short stacking energy: -226.340 Base-Backbone interact. energy: 0.427 local terms energy: -250.025506 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -701.827775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.827775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.827775 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -198.550 Base-Backbone interact. energy: -1.330 local terms energy: -236.370178 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -686.335417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.335417 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -194.515 Base-Backbone interact. energy: -1.803 local terms energy: -241.788083 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -66.879 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -634.726630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.726630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.726630 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.902 local terms energy: -221.383018 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -549.035426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035426 (E_RNA) where: Base-Base interactions energy: -356.518 where: short stacking energy: -155.881 Base-Backbone interact. energy: 0.627 local terms energy: -193.144946 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -440.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.989382 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.138 local terms energy: -173.863861 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -373.277279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277279 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.562 local terms energy: -165.512558 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -212.915917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.915917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.915917 (E_RNA) where: Base-Base interactions energy: -74.854 where: short stacking energy: -59.985 Base-Backbone interact. energy: 0.238 local terms energy: -138.300230 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -223.804853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.804853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.804853 (E_RNA) where: Base-Base interactions energy: -74.230 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.968 local terms energy: -148.606280 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -201.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.409756 (E_RNA) where: Base-Base interactions energy: -58.021 where: short stacking energy: -53.270 Base-Backbone interact. energy: 3.970 local terms energy: -147.358304 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: 3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -735.160221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.160221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.160221 (E_RNA) where: Base-Base interactions energy: -478.303 where: short stacking energy: -213.543 Base-Backbone interact. energy: -1.720 local terms energy: -255.137634 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -682.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.725919 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.920 local terms energy: -241.444378 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -683.083115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.083115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.083115 (E_RNA) where: Base-Base interactions energy: -458.587 where: short stacking energy: -189.412 Base-Backbone interact. energy: -0.153 local terms energy: -224.343061 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -635.056865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.056865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.056865 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -171.539 Base-Backbone interact. energy: -1.286 local terms energy: -220.031189 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -570.826399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826399 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -156.947 Base-Backbone interact. energy: -2.355 local terms energy: -206.827397 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -452.736184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.736184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.736184 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.978 local terms energy: -183.198896 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -42.150 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -411.513606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.513606 (E_RNA) where: Base-Base interactions energy: -239.454 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.879 local terms energy: -171.181343 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -30.813 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -228.331942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.331942 (E_RNA) where: Base-Base interactions energy: -89.493 where: short stacking energy: -83.313 Base-Backbone interact. energy: -1.146 local terms energy: -137.692236 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -200.835922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835922 (E_RNA) where: Base-Base interactions energy: -71.033 where: short stacking energy: -50.391 Base-Backbone interact. energy: 0.833 local terms energy: -130.635940 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: 13.497 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -194.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760897 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -62.997 Base-Backbone interact. energy: -1.526 local terms energy: -123.408294 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -729.538136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.538136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.538136 (E_RNA) where: Base-Base interactions energy: -475.094 where: short stacking energy: -232.266 Base-Backbone interact. energy: -0.725 local terms energy: -253.718662 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -695.823443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.823443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.823443 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -204.661 Base-Backbone interact. energy: -0.026 local terms energy: -239.942085 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -680.309269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.309269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.309269 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -191.710 Base-Backbone interact. energy: -1.528 local terms energy: -235.484800 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -645.288810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.288810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.288810 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -183.069 Base-Backbone interact. energy: -1.210 local terms energy: -214.262746 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -54.618 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -564.189042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189042 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.356 local terms energy: -193.795076 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -436.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928882 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -115.143 Base-Backbone interact. energy: -1.889 local terms energy: -190.512258 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -414.188979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.188979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.188979 (E_RNA) where: Base-Base interactions energy: -255.806 where: short stacking energy: -109.773 Base-Backbone interact. energy: 0.453 local terms energy: -158.835918 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -19.910 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -223.625503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.625503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625503 (E_RNA) where: Base-Base interactions energy: -67.267 where: short stacking energy: -60.777 Base-Backbone interact. energy: -1.585 local terms energy: -154.773148 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -18.244 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -213.892959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892959 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -48.720 Base-Backbone interact. energy: 0.123 local terms energy: -149.089611 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -202.231474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.231474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.231474 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.245 local terms energy: -133.088358 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -740.074799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.074799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.074799 (E_RNA) where: Base-Base interactions energy: -494.204 where: short stacking energy: -229.474 Base-Backbone interact. energy: -0.906 local terms energy: -244.964926 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -711.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.975660 (E_RNA) where: Base-Base interactions energy: -471.082 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.344 local terms energy: -240.549716 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -678.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.767222 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -201.965 Base-Backbone interact. energy: -0.031 local terms energy: -244.891977 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -630.722386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.722386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.722386 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -187.810 Base-Backbone interact. energy: -0.805 local terms energy: -203.342421 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -582.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803962 (E_RNA) where: Base-Base interactions energy: -374.625 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.562 local terms energy: -207.616435 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -413.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.401643 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -108.572 Base-Backbone interact. energy: 0.375 local terms energy: -181.490425 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -25.612 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -381.391870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391870 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -99.200 Base-Backbone interact. energy: -2.617 local terms energy: -172.624962 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -209.373776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.373776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.373776 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.394 local terms energy: -142.355575 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -187.362169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.362169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.362169 (E_RNA) where: Base-Base interactions energy: -73.588 where: short stacking energy: -36.284 Base-Backbone interact. energy: -1.266 local terms energy: -112.507870 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 12.431 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -186.556685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.556685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.556685 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -42.173 Base-Backbone interact. energy: 1.096 local terms energy: -138.067420 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -751.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.506152 (E_RNA) where: Base-Base interactions energy: -483.464 where: short stacking energy: -219.940 Base-Backbone interact. energy: -1.034 local terms energy: -267.008358 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -688.241123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.241123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.241123 (E_RNA) where: Base-Base interactions energy: -467.787 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.506 local terms energy: -219.948504 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -59.314 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -645.345003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.345003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.345003 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -181.695 Base-Backbone interact. energy: -1.349 local terms energy: -226.129145 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -664.560918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.560918 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.513 local terms energy: -231.182503 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -63.069 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -591.888183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888183 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -169.358 Base-Backbone interact. energy: 0.333 local terms energy: -211.570743 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -398.146835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.146835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.146835 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.056 local terms energy: -159.506629 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.906 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -411.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.478946 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.471 local terms energy: -159.662762 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -202.929293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929293 (E_RNA) where: Base-Base interactions energy: -76.599 where: short stacking energy: -69.291 Base-Backbone interact. energy: -0.468 local terms energy: -125.862135 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -207.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.797796 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.641 local terms energy: -124.693105 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -208.833052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.833052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.833052 (E_RNA) where: Base-Base interactions energy: -65.415 where: short stacking energy: -51.285 Base-Backbone interact. energy: 0.313 local terms energy: -143.731171 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -740.178510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.178510 (E_RNA) where: Base-Base interactions energy: -481.465 where: short stacking energy: -228.599 Base-Backbone interact. energy: 0.442 local terms energy: -259.155831 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -77.624 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -679.799417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.799417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.799417 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -192.111 Base-Backbone interact. energy: 1.113 local terms energy: -245.407379 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -62.610 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -678.226584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.226584 (E_RNA) where: Base-Base interactions energy: -459.267 where: short stacking energy: -202.204 Base-Backbone interact. energy: 0.652 local terms energy: -219.612216 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -63.655 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -640.385721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.385721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.385721 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -194.054 Base-Backbone interact. energy: 0.026 local terms energy: -216.173025 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -546.149154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149154 (E_RNA) where: Base-Base interactions energy: -359.054 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.920 local terms energy: -186.175166 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -38.886 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -431.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292231 (E_RNA) where: Base-Base interactions energy: -260.306 where: short stacking energy: -107.414 Base-Backbone interact. energy: -2.927 local terms energy: -168.059986 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -371.380505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.380505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.380505 (E_RNA) where: Base-Base interactions energy: -206.607 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.498 local terms energy: -164.275187 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -219.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.637310 (E_RNA) where: Base-Base interactions energy: -70.208 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.269 local terms energy: -149.160852 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -192.054115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.054115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.054115 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.557 local terms energy: -118.651814 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -169.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.672113 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -41.532 Base-Backbone interact. energy: 2.536 local terms energy: -130.016585 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: 8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -745.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.704153 (E_RNA) where: Base-Base interactions energy: -488.034 where: short stacking energy: -216.453 Base-Backbone interact. energy: -0.784 local terms energy: -256.886517 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -73.618 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -680.299665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.299665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.299665 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -202.496 Base-Backbone interact. energy: 0.901 local terms energy: -242.804184 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -64.626 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: 264 Temperature: 1.000000 Total energy: -694.900181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.900181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.900181 (E_RNA) where: Base-Base interactions energy: -469.414 where: short stacking energy: -200.842 Base-Backbone interact. energy: -1.469 local terms energy: -224.016767 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -652.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.011689 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -195.377 Base-Backbone interact. energy: -1.653 local terms energy: -228.015962 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -550.627631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627631 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -160.180 Base-Backbone interact. energy: -1.299 local terms energy: -188.301515 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -393.833818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.833818 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -103.216 Base-Backbone interact. energy: -1.062 local terms energy: -164.153140 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -405.233789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.233789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.233789 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -128.548 Base-Backbone interact. energy: -1.627 local terms energy: -176.223388 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -22.053 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -233.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.361984 (E_RNA) where: Base-Base interactions energy: -98.050 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.911 local terms energy: -134.401592 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: 4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -216.145415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145415 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.678 local terms energy: -134.274632 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: 6.413 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -189.602047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.602047 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -45.382 Base-Backbone interact. energy: 7.178 local terms energy: -148.826464 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -745.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.794495 (E_RNA) where: Base-Base interactions energy: -488.482 where: short stacking energy: -235.136 Base-Backbone interact. energy: 0.129 local terms energy: -257.441324 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -75.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -675.905994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.905994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.905994 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.619 local terms energy: -245.943546 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -689.323601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.323601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.323601 (E_RNA) where: Base-Base interactions energy: -470.800 where: short stacking energy: -195.337 Base-Backbone interact. energy: -0.998 local terms energy: -217.526396 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -621.158675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.158675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.158675 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -169.814 Base-Backbone interact. energy: -2.648 local terms energy: -232.352705 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -567.286363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286363 (E_RNA) where: Base-Base interactions energy: -361.688 where: short stacking energy: -172.523 Base-Backbone interact. energy: -1.036 local terms energy: -204.562778 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -42.494 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -458.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.107225 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -136.577 Base-Backbone interact. energy: -1.361 local terms energy: -176.689434 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -385.974039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.974039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.974039 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.457 local terms energy: -156.815423 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -23.014 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -207.734548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.734548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.734548 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.006 local terms energy: -146.496022 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -190.993131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.993131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.993131 (E_RNA) where: Base-Base interactions energy: -63.814 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.977 local terms energy: -126.202981 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.336 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -196.674309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.674309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674309 (E_RNA) where: Base-Base interactions energy: -74.878 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.756 local terms energy: -121.041001 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: 5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -754.818756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.818756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.818756 (E_RNA) where: Base-Base interactions energy: -491.987 where: short stacking energy: -225.266 Base-Backbone interact. energy: -0.684 local terms energy: -262.147805 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -696.638706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.638706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.638706 (E_RNA) where: Base-Base interactions energy: -474.650 where: short stacking energy: -194.329 Base-Backbone interact. energy: -1.554 local terms energy: -220.434790 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -59.374 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -672.763649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.763649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.763649 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -188.101 Base-Backbone interact. energy: 0.372 local terms energy: -227.717524 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -56.970 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -617.110751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110751 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -177.163 Base-Backbone interact. energy: -1.608 local terms energy: -213.740240 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -571.731512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731512 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.478 local terms energy: -206.292954 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -466.226684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.226684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226684 (E_RNA) where: Base-Base interactions energy: -281.169 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.996 local terms energy: -184.061306 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -44.087 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -363.535576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535576 (E_RNA) where: Base-Base interactions energy: -198.063 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.255 local terms energy: -165.217913 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -227.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550363 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -48.817 Base-Backbone interact. energy: -0.285 local terms energy: -145.710580 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -198.692140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.692140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.692140 (E_RNA) where: Base-Base interactions energy: -87.255 where: short stacking energy: -51.685 Base-Backbone interact. energy: -1.292 local terms energy: -110.145108 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: 5.363 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -177.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.155261 (E_RNA) where: Base-Base interactions energy: -49.591 where: short stacking energy: -47.489 Base-Backbone interact. energy: -1.756 local terms energy: -125.808401 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: 8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -730.191574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.191574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.191574 (E_RNA) where: Base-Base interactions energy: -471.792 where: short stacking energy: -226.282 Base-Backbone interact. energy: -0.652 local terms energy: -257.747692 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -70.880 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -716.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.219367 (E_RNA) where: Base-Base interactions energy: -473.262 where: short stacking energy: -207.669 Base-Backbone interact. energy: 0.328 local terms energy: -243.284853 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -68.904 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -651.112800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.112800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.112800 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -179.131 Base-Backbone interact. energy: -0.349 local terms energy: -223.313195 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -58.994 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -635.818330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.818330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.818330 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -198.024 Base-Backbone interact. energy: -0.959 local terms energy: -233.362110 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -590.896429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896429 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.588 local terms energy: -211.753952 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -47.401 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -443.857386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.857386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857386 (E_RNA) where: Base-Base interactions energy: -274.414 where: short stacking energy: -118.155 Base-Backbone interact. energy: -2.115 local terms energy: -167.328699 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -363.130933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.130933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.130933 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -93.856 Base-Backbone interact. energy: 0.159 local terms energy: -172.115273 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -18.088 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -208.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332003 (E_RNA) where: Base-Base interactions energy: -88.460 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.820 local terms energy: -119.052478 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -187.178443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.178443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.178443 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -40.879 Base-Backbone interact. energy: -2.406 local terms energy: -140.086298 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -204.551005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.551005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.551005 (E_RNA) where: Base-Base interactions energy: -70.313 where: short stacking energy: -46.090 Base-Backbone interact. energy: -1.297 local terms energy: -132.940919 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: 5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -716.917139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.917139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.917139 (E_RNA) where: Base-Base interactions energy: -485.071 where: short stacking energy: -210.463 Base-Backbone interact. energy: 0.468 local terms energy: -232.314610 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -719.223943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.223943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.223943 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -218.880 Base-Backbone interact. energy: -1.647 local terms energy: -268.739708 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -668.176743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.176743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.176743 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -192.678 Base-Backbone interact. energy: 1.009 local terms energy: -232.769484 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -67.636 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -654.159383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.159383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.159383 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -187.538 Base-Backbone interact. energy: -1.352 local terms energy: -215.380741 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -63.562 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -584.624494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.624494 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -168.855 Base-Backbone interact. energy: 0.204 local terms energy: -206.583410 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -435.468482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.468482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.468482 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -115.761 Base-Backbone interact. energy: -1.676 local terms energy: -159.495778 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -350.354524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354524 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.006 local terms energy: -167.292435 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -202.761644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.761644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.761644 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.997 local terms energy: -138.909998 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -205.141771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.141771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141771 (E_RNA) where: Base-Base interactions energy: -72.384 where: short stacking energy: -52.122 Base-Backbone interact. energy: -2.192 local terms energy: -130.566371 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: 9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -194.867305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.867305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.867305 (E_RNA) where: Base-Base interactions energy: -76.556 where: short stacking energy: -59.739 Base-Backbone interact. energy: -1.333 local terms energy: -116.977415 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -717.373585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.373585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.373585 (E_RNA) where: Base-Base interactions energy: -484.408 where: short stacking energy: -198.389 Base-Backbone interact. energy: 2.579 local terms energy: -235.544143 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -725.792561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.792561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.792561 (E_RNA) where: Base-Base interactions energy: -462.597 where: short stacking energy: -211.077 Base-Backbone interact. energy: -2.371 local terms energy: -260.825452 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -659.217361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.217361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.217361 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -174.309 Base-Backbone interact. energy: -1.684 local terms energy: -220.392435 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -613.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.149564 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -169.455 Base-Backbone interact. energy: -1.391 local terms energy: -209.619152 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.166194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166194 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.484 local terms energy: -213.732235 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -49.808 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -472.476203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.476203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476203 (E_RNA) where: Base-Base interactions energy: -283.070 where: short stacking energy: -124.482 Base-Backbone interact. energy: -1.257 local terms energy: -188.149830 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.252 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -338.443870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.443870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.443870 (E_RNA) where: Base-Base interactions energy: -157.595 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.741 local terms energy: -180.108643 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -260.894651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.894651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.894651 (E_RNA) where: Base-Base interactions energy: -107.460 where: short stacking energy: -75.938 Base-Backbone interact. energy: -1.215 local terms energy: -152.219713 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -3.451 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -196.768067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.768067 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -60.701 Base-Backbone interact. energy: 0.312 local terms energy: -126.380069 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -198.144869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.144869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.144869 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.705 local terms energy: -123.302197 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: 4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -735.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.841055 (E_RNA) where: Base-Base interactions energy: -485.100 where: short stacking energy: -222.450 Base-Backbone interact. energy: -1.331 local terms energy: -249.409943 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -72.647 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -698.091042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.091042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.091042 (E_RNA) where: Base-Base interactions energy: -464.404 where: short stacking energy: -190.624 Base-Backbone interact. energy: -1.083 local terms energy: -232.604357 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -57.630 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -652.110611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.110611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.110611 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -196.319 Base-Backbone interact. energy: -1.224 local terms energy: -225.046963 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -656.827155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.827155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.827155 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.999 local terms energy: -213.526450 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -602.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863731 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -176.934 Base-Backbone interact. energy: -1.362 local terms energy: -209.740738 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -494.024882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024882 (E_RNA) where: Base-Base interactions energy: -314.108 where: short stacking energy: -143.382 Base-Backbone interact. energy: -2.043 local terms energy: -177.873819 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -347.511897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.511897 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -95.003 Base-Backbone interact. energy: 1.193 local terms energy: -169.972463 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -252.054119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.054119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.054119 (E_RNA) where: Base-Base interactions energy: -120.264 where: short stacking energy: -78.716 Base-Backbone interact. energy: 3.718 local terms energy: -135.508660 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -17.337 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -187.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.019611 (E_RNA) where: Base-Base interactions energy: -56.059 where: short stacking energy: -50.364 Base-Backbone interact. energy: 2.290 local terms energy: -133.251194 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -183.018647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.018647 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.241 local terms energy: -122.847166 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.140 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -736.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.042415 (E_RNA) where: Base-Base interactions energy: -469.151 where: short stacking energy: -222.279 Base-Backbone interact. energy: -0.360 local terms energy: -266.530827 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -679.647701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.647701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.647701 (E_RNA) where: Base-Base interactions energy: -453.194 where: short stacking energy: -199.296 Base-Backbone interact. energy: -1.361 local terms energy: -225.092754 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -634.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.122288 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -177.578 Base-Backbone interact. energy: 0.475 local terms energy: -228.447731 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -594.950259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950259 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.877 local terms energy: -212.899761 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -622.076961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.076961 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.203 local terms energy: -221.525472 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -453.461146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.461146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.461146 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -130.771 Base-Backbone interact. energy: 1.832 local terms energy: -184.118544 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -34.648 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -307.443756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443756 (E_RNA) where: Base-Base interactions energy: -142.866 where: short stacking energy: -91.147 Base-Backbone interact. energy: -1.931 local terms energy: -162.647216 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -206.246594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.246594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.246594 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.638 local terms energy: -151.057692 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -5.537 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -204.050469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.050469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050469 (E_RNA) where: Base-Base interactions energy: -61.884 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.531 local terms energy: -141.635505 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -15.751 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -182.381214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.381214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.381214 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -49.270 Base-Backbone interact. energy: 0.433 local terms energy: -126.322798 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: 7.472 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -729.569535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.569535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.569535 (E_RNA) where: Base-Base interactions energy: -481.210 where: short stacking energy: -220.649 Base-Backbone interact. energy: 0.214 local terms energy: -248.573366 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -690.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.607299 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -202.900 Base-Backbone interact. energy: -0.802 local terms energy: -248.667603 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -633.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.470288 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -183.418 Base-Backbone interact. energy: -1.191 local terms energy: -226.031526 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -52.271 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -615.605688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.605688 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -176.111 Base-Backbone interact. energy: -1.396 local terms energy: -219.969746 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -55.918 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -612.508083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508083 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.845 local terms energy: -196.138714 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -469.642676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642676 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.359 local terms energy: -176.336799 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -28.801 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -315.442766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442766 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.601 local terms energy: -175.073136 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -204.301552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.301552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.301552 (E_RNA) where: Base-Base interactions energy: -67.460 where: short stacking energy: -52.230 Base-Backbone interact. energy: -1.596 local terms energy: -135.245296 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -209.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168260 (E_RNA) where: Base-Base interactions energy: -77.980 where: short stacking energy: -47.956 Base-Backbone interact. energy: -1.159 local terms energy: -130.029614 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: 7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -178.629690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.629690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.629690 (E_RNA) where: Base-Base interactions energy: -60.866 where: short stacking energy: -47.444 Base-Backbone interact. energy: -1.244 local terms energy: -116.519251 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: 7.216 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -725.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.459496 (E_RNA) where: Base-Base interactions energy: -473.800 where: short stacking energy: -221.780 Base-Backbone interact. energy: 0.365 local terms energy: -252.024117 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -698.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.723188 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -200.878 Base-Backbone interact. energy: -1.064 local terms energy: -246.386858 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -626.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.691183 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.171 local terms energy: -228.889416 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -52.498 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -632.160223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.160223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.160223 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -181.501 Base-Backbone interact. energy: -2.048 local terms energy: -221.424140 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -573.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059805 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -148.184 Base-Backbone interact. energy: -1.576 local terms energy: -208.102843 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.851 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -473.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923051 (E_RNA) where: Base-Base interactions energy: -292.567 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.595 local terms energy: -180.761299 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -28.063 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -299.362464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.362464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.362464 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -87.698 Base-Backbone interact. energy: 0.075 local terms energy: -149.987023 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -219.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098166 (E_RNA) where: Base-Base interactions energy: -80.661 where: short stacking energy: -66.139 Base-Backbone interact. energy: 0.103 local terms energy: -138.541041 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -4.129 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -210.747651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.747651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.747651 (E_RNA) where: Base-Base interactions energy: -83.305 where: short stacking energy: -55.737 Base-Backbone interact. energy: 2.520 local terms energy: -129.962312 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -178.516294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.516294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.516294 (E_RNA) where: Base-Base interactions energy: -63.751 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.585 local terms energy: -114.180464 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -752.266904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.266904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.266904 (E_RNA) where: Base-Base interactions energy: -498.608 where: short stacking energy: -232.037 Base-Backbone interact. energy: -0.388 local terms energy: -253.270129 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -74.608 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -711.705433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.705433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.705433 (E_RNA) where: Base-Base interactions energy: -476.985 where: short stacking energy: -200.564 Base-Backbone interact. energy: -0.246 local terms energy: -234.474128 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -63.105 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -653.251208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.251208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.251208 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -190.582 Base-Backbone interact. energy: -1.330 local terms energy: -225.234164 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -595.642572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642572 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.575 local terms energy: -215.248914 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -566.355242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355242 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.978 local terms energy: -191.658227 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.129 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -475.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356077 (E_RNA) where: Base-Base interactions energy: -292.437 where: short stacking energy: -112.882 Base-Backbone interact. energy: -1.429 local terms energy: -181.490341 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -295.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.830177 (E_RNA) where: Base-Base interactions energy: -142.162 where: short stacking energy: -77.639 Base-Backbone interact. energy: -1.005 local terms energy: -152.663336 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -33.194 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -214.297908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297908 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -64.369 Base-Backbone interact. energy: 1.139 local terms energy: -145.245918 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -213.386034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.386034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.386034 (E_RNA) where: Base-Base interactions energy: -69.460 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.515 local terms energy: -143.411683 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -191.054161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.054161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.054161 (E_RNA) where: Base-Base interactions energy: -74.507 where: short stacking energy: -57.081 Base-Backbone interact. energy: 0.408 local terms energy: -116.954842 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: 13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -732.438141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.438141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.438141 (E_RNA) where: Base-Base interactions energy: -482.409 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.366 local terms energy: -249.663454 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -701.973177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.973177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.973177 (E_RNA) where: Base-Base interactions energy: -454.575 where: short stacking energy: -200.171 Base-Backbone interact. energy: -1.593 local terms energy: -245.804420 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -648.266433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.266433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.266433 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -190.919 Base-Backbone interact. energy: -0.695 local terms energy: -228.490503 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -64.734 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: 275 Temperature: 1.050000 Total energy: -607.994345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994345 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -185.858 Base-Backbone interact. energy: -0.284 local terms energy: -217.166167 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -56.955 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -559.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412253 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -145.653 Base-Backbone interact. energy: -1.573 local terms energy: -196.108813 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -496.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788093 (E_RNA) where: Base-Base interactions energy: -313.547 where: short stacking energy: -139.509 Base-Backbone interact. energy: 0.705 local terms energy: -183.946088 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -307.662787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.662787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662787 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.431 local terms energy: -160.803882 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -217.217057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.217057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.217057 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -61.158 Base-Backbone interact. energy: -0.758 local terms energy: -145.754986 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -25.905 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -187.337937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.337937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.337937 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -48.101 Base-Backbone interact. energy: -0.131 local terms energy: -132.824884 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: 11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -199.820417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.820417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820417 (E_RNA) where: Base-Base interactions energy: -60.706 where: short stacking energy: -44.627 Base-Backbone interact. energy: -2.244 local terms energy: -136.869888 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: 5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -733.972510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.972510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.972510 (E_RNA) where: Base-Base interactions energy: -477.018 where: short stacking energy: -215.963 Base-Backbone interact. energy: -1.096 local terms energy: -255.858680 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -702.357984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.357984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.357984 (E_RNA) where: Base-Base interactions energy: -464.511 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.816 local terms energy: -237.031381 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -61.533 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -647.764673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.764673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.764673 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -194.563 Base-Backbone interact. energy: -1.163 local terms energy: -237.744953 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -62.703 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -617.421076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.421076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.421076 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -186.202 Base-Backbone interact. energy: 0.501 local terms energy: -215.267110 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -58.648 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -564.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.784859 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -151.122 Base-Backbone interact. energy: -1.471 local terms energy: -203.110817 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -474.127919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.127919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.127919 (E_RNA) where: Base-Base interactions energy: -312.947 where: short stacking energy: -134.520 Base-Backbone interact. energy: -2.442 local terms energy: -158.739464 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -32.647 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -310.466485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.466485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.466485 (E_RNA) where: Base-Base interactions energy: -165.243 where: short stacking energy: -85.768 Base-Backbone interact. energy: -1.546 local terms energy: -143.677083 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -215.025812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.025812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.025812 (E_RNA) where: Base-Base interactions energy: -68.841 where: short stacking energy: -58.492 Base-Backbone interact. energy: -1.771 local terms energy: -144.413992 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -1.041 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -195.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.194253 (E_RNA) where: Base-Base interactions energy: -71.279 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.776 local terms energy: -123.139441 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -188.894562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.894562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894562 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -59.065 Base-Backbone interact. energy: -1.641 local terms energy: -119.009130 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -735.085424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085424 (E_RNA) where: Base-Base interactions energy: -488.897 where: short stacking energy: -228.317 Base-Backbone interact. energy: -0.803 local terms energy: -245.385356 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -75.834 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -694.734749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.734749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734749 (E_RNA) where: Base-Base interactions energy: -474.313 where: short stacking energy: -213.972 Base-Backbone interact. energy: -1.068 local terms energy: -219.353643 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -64.136 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -627.879196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.879196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.879196 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -187.975 Base-Backbone interact. energy: -0.561 local terms energy: -228.100101 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -55.687 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -638.154913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.154913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.154913 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -164.256 Base-Backbone interact. energy: -1.537 local terms energy: -215.517107 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -54.543 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -579.592933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592933 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -161.267 Base-Backbone interact. energy: -1.131 local terms energy: -209.171683 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -45.666 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -524.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148520 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.778 local terms energy: -183.192372 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -29.865 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -339.965679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965679 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.521 local terms energy: -162.705666 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -237.171674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.171674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.171674 (E_RNA) where: Base-Base interactions energy: -91.958 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.963 local terms energy: -144.251285 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -193.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.426499 (E_RNA) where: Base-Base interactions energy: -72.475 where: short stacking energy: -42.486 Base-Backbone interact. energy: -2.232 local terms energy: -118.719116 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -187.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.518910 (E_RNA) where: Base-Base interactions energy: -54.084 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.184 local terms energy: -133.251607 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: 0.832 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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -723.735537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.735537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.735537 (E_RNA) where: Base-Base interactions energy: -477.466 where: short stacking energy: -216.418 Base-Backbone interact. energy: 0.059 local terms energy: -246.329491 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -696.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.197219 (E_RNA) where: Base-Base interactions energy: -456.022 where: short stacking energy: -194.184 Base-Backbone interact. energy: -0.631 local terms energy: -239.544215 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -657.797379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.797379 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -186.526 Base-Backbone interact. energy: -0.720 local terms energy: -228.429618 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -636.772942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.772942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.772942 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -187.232 Base-Backbone interact. energy: -1.922 local terms energy: -197.859825 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -62.046 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -524.533410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533410 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -135.278 Base-Backbone interact. energy: -1.186 local terms energy: -189.867867 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -562.830155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830155 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.561 local terms energy: -193.280902 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -350.308651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308651 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.800 local terms energy: -158.204602 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -213.317744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.317744 (E_RNA) where: Base-Base interactions energy: -63.519 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.335 local terms energy: -149.462974 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -194.842414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.842414 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.471 local terms energy: -137.301831 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -15.263 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -184.645593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.645593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.645593 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -49.113 Base-Backbone interact. energy: -3.138 local terms energy: -119.210765 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -733.752386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.752386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.752386 (E_RNA) where: Base-Base interactions energy: -469.678 where: short stacking energy: -220.206 Base-Backbone interact. energy: -0.511 local terms energy: -263.563044 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -77.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -733.097134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.097134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.097134 (E_RNA) where: Base-Base interactions energy: -488.108 where: short stacking energy: -212.975 Base-Backbone interact. energy: -1.045 local terms energy: -243.943596 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -667.116496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.116496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.116496 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -205.779 Base-Backbone interact. energy: 0.445 local terms energy: -238.803062 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -641.512892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.512892 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -188.827 Base-Backbone interact. energy: 0.262 local terms energy: -221.308172 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -545.867473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867473 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.253 local terms energy: -199.703898 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -554.359972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359972 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.631 local terms energy: -214.642963 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -353.854171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.854171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.854171 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.573 local terms energy: -173.505071 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -213.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210465 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -66.691 Base-Backbone interact. energy: 0.369 local terms energy: -143.471090 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -210.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.334160 (E_RNA) where: Base-Base interactions energy: -77.431 where: short stacking energy: -52.298 Base-Backbone interact. energy: -2.324 local terms energy: -130.579627 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -2.820 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -206.107786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.107786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.107786 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -57.709 Base-Backbone interact. energy: 1.838 local terms energy: -143.942407 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -10.271 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -718.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.976906 (E_RNA) where: Base-Base interactions energy: -468.653 where: short stacking energy: -222.283 Base-Backbone interact. energy: -0.920 local terms energy: -249.404351 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -67.051 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -700.142914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.142914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.142914 (E_RNA) where: Base-Base interactions energy: -454.545 where: short stacking energy: -202.496 Base-Backbone interact. energy: -0.365 local terms energy: -245.232783 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -642.892116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.892116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.892116 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -180.869 Base-Backbone interact. energy: 0.387 local terms energy: -226.889370 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -638.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.557477 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -177.054 Base-Backbone interact. energy: -1.011 local terms energy: -231.742507 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -522.379857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.379857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379857 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -155.531 Base-Backbone interact. energy: 0.737 local terms energy: -187.390004 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -512.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446949 (E_RNA) where: Base-Base interactions energy: -340.985 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.583 local terms energy: -170.878744 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -315.978842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.978842 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -93.409 Base-Backbone interact. energy: -3.134 local terms energy: -148.565810 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -239.053508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.053508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.053508 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -71.873 Base-Backbone interact. energy: 0.749 local terms energy: -140.887254 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -186.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.104526 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.847 local terms energy: -126.926278 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: 5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -184.355326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.355326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.355326 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -56.859 Base-Backbone interact. energy: 0.103 local terms energy: -114.440085 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 2.460 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -733.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.041420 (E_RNA) where: Base-Base interactions energy: -484.010 where: short stacking energy: -219.947 Base-Backbone interact. energy: -1.689 local terms energy: -247.342170 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -708.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.643189 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -190.754 Base-Backbone interact. energy: -0.211 local terms energy: -239.704696 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -635.746364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.746364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.746364 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -191.755 Base-Backbone interact. energy: -0.293 local terms energy: -226.648297 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -644.718063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.718063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.718063 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -181.122 Base-Backbone interact. energy: 0.072 local terms energy: -231.813508 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -524.086719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086719 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -133.068 Base-Backbone interact. energy: -1.218 local terms energy: -181.239937 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -534.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284109 (E_RNA) where: Base-Base interactions energy: -355.096 where: short stacking energy: -146.374 Base-Backbone interact. energy: 0.138 local terms energy: -179.325694 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -39.238 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -296.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.136828 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -71.041 Base-Backbone interact. energy: 0.398 local terms energy: -156.131990 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -7.035 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -228.121004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.121004 (E_RNA) where: Base-Base interactions energy: -73.173 where: short stacking energy: -60.889 Base-Backbone interact. energy: -0.443 local terms energy: -154.504837 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -199.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.524700 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.702 local terms energy: -122.663857 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: 12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -198.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.629010 (E_RNA) where: Base-Base interactions energy: -66.694 where: short stacking energy: -37.196 Base-Backbone interact. energy: -1.964 local terms energy: -129.970854 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: 7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -738.817163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.817163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.817163 (E_RNA) where: Base-Base interactions energy: -488.790 where: short stacking energy: -222.888 Base-Backbone interact. energy: -0.511 local terms energy: -249.515833 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -696.075372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.075372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.075372 (E_RNA) where: Base-Base interactions energy: -464.742 where: short stacking energy: -193.316 Base-Backbone interact. energy: -2.515 local terms energy: -228.819075 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -671.941233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.941233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.941233 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -195.825 Base-Backbone interact. energy: -0.675 local terms energy: -232.247564 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -641.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.931908 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.793 local terms energy: -234.454280 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -549.466676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466676 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -154.226 Base-Backbone interact. energy: -1.958 local terms energy: -188.446904 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -497.422123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422123 (E_RNA) where: Base-Base interactions energy: -327.182 where: short stacking energy: -142.770 Base-Backbone interact. energy: -1.074 local terms energy: -169.166085 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -297.851853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.851853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.851853 (E_RNA) where: Base-Base interactions energy: -158.956 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.665 local terms energy: -138.230562 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -221.226731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.226731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226731 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -46.352 Base-Backbone interact. energy: -1.664 local terms energy: -130.436131 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -14.023 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -210.346739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.346739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.346739 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.414 local terms energy: -133.992154 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.265 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -171.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.235901 (E_RNA) where: Base-Base interactions energy: -46.796 where: short stacking energy: -42.289 Base-Backbone interact. energy: 0.331 local terms energy: -124.771001 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -742.062133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.062133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.062133 (E_RNA) where: Base-Base interactions energy: -489.098 where: short stacking energy: -228.092 Base-Backbone interact. energy: -0.502 local terms energy: -252.462211 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -73.176 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -689.529452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.529452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.529452 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -194.325 Base-Backbone interact. energy: -1.379 local terms energy: -228.368834 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -60.815 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -668.179275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.179275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.179275 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -186.098 Base-Backbone interact. energy: -1.590 local terms energy: -232.428733 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -62.553 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: 283 Temperature: 1.050000 Total energy: -646.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.725311 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.011 local terms energy: -220.087257 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -62.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -553.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541161 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.084 local terms energy: -200.970123 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -479.504983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.504983 (E_RNA) where: Base-Base interactions energy: -315.676 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.393 local terms energy: -162.436054 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -23.817 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -288.481502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.481502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.481502 (E_RNA) where: Base-Base interactions energy: -134.829 where: short stacking energy: -63.362 Base-Backbone interact. energy: -2.256 local terms energy: -151.396162 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -254.995105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.995105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995105 (E_RNA) where: Base-Base interactions energy: -88.088 where: short stacking energy: -64.519 Base-Backbone interact. energy: -2.402 local terms energy: -164.504633 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -8.797 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -206.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016543 (E_RNA) where: Base-Base interactions energy: -73.813 where: short stacking energy: -54.533 Base-Backbone interact. energy: -1.326 local terms energy: -130.877158 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: 9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -181.872528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.872528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.872528 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.470 local terms energy: -117.108936 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -737.857484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.857484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.857484 (E_RNA) where: Base-Base interactions energy: -484.165 where: short stacking energy: -213.837 Base-Backbone interact. energy: -1.267 local terms energy: -252.426118 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -73.174 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -693.534408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.534408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.534408 (E_RNA) where: Base-Base interactions energy: -459.697 where: short stacking energy: -200.985 Base-Backbone interact. energy: -1.189 local terms energy: -232.648195 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -659.742659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.742659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.742659 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -184.940 Base-Backbone interact. energy: -0.530 local terms energy: -230.379964 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -63.802 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -616.822584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.822584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.822584 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -173.588 Base-Backbone interact. energy: -1.358 local terms energy: -209.018328 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -59.120 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -559.634309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634309 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -162.596 Base-Backbone interact. energy: 1.563 local terms energy: -212.246631 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -444.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.172916 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -116.467 Base-Backbone interact. energy: -0.342 local terms energy: -163.763896 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -297.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.397955 (E_RNA) where: Base-Base interactions energy: -139.066 where: short stacking energy: -86.687 Base-Backbone interact. energy: 0.619 local terms energy: -158.951190 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -27.883 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -247.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.627433 (E_RNA) where: Base-Base interactions energy: -117.390 where: short stacking energy: -71.006 Base-Backbone interact. energy: 3.860 local terms energy: -134.096941 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.080 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -204.380757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.380757 (E_RNA) where: Base-Base interactions energy: -57.402 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.718 local terms energy: -146.260701 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -5.333 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -184.344275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.344275 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -54.329 Base-Backbone interact. energy: -1.510 local terms energy: -115.392609 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -730.383292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.383292 (E_RNA) where: Base-Base interactions energy: -471.691 where: short stacking energy: -208.027 Base-Backbone interact. energy: -1.644 local terms energy: -257.048342 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -693.241273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.241273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.241273 (E_RNA) where: Base-Base interactions energy: -463.939 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.857 local terms energy: -228.445119 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -650.418994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.418994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.418994 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -183.809 Base-Backbone interact. energy: -0.538 local terms energy: -240.003811 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -63.903 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -638.919332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.919332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.919332 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -186.294 Base-Backbone interact. energy: -0.164 local terms energy: -233.567284 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -548.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929000 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -150.369 Base-Backbone interact. energy: 1.252 local terms energy: -201.684815 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -482.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385182 (E_RNA) where: Base-Base interactions energy: -297.505 where: short stacking energy: -137.735 Base-Backbone interact. energy: -1.648 local terms energy: -183.232377 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -285.264152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264152 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -81.931 Base-Backbone interact. energy: -0.470 local terms energy: -131.902009 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -320.239111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239111 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.192 local terms energy: -150.180929 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -188.314819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.314819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.314819 (E_RNA) where: Base-Base interactions energy: -59.219 where: short stacking energy: -57.482 Base-Backbone interact. energy: 5.155 local terms energy: -134.251432 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -198.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.671478 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -52.621 Base-Backbone interact. energy: -1.983 local terms energy: -115.048447 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: 10.669 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -718.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.518991 (E_RNA) where: Base-Base interactions energy: -464.825 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.340 local terms energy: -253.354207 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -693.516441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.516441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.516441 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -199.074 Base-Backbone interact. energy: -1.246 local terms energy: -210.244681 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -54.511 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -648.809019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.809019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.809019 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -185.531 Base-Backbone interact. energy: -0.917 local terms energy: -223.375926 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -641.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.119572 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -190.562 Base-Backbone interact. energy: 3.637 local terms energy: -216.440821 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -519.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229288 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -140.226 Base-Backbone interact. energy: -1.824 local terms energy: -202.245808 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -526.964064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.964064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964064 (E_RNA) where: Base-Base interactions energy: -325.342 where: short stacking energy: -154.078 Base-Backbone interact. energy: -1.142 local terms energy: -200.479505 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -37.992 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -317.603366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603366 (E_RNA) where: Base-Base interactions energy: -165.733 where: short stacking energy: -75.578 Base-Backbone interact. energy: -1.040 local terms energy: -150.830092 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -263.026560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.026560 (E_RNA) where: Base-Base interactions energy: -133.798 where: short stacking energy: -82.139 Base-Backbone interact. energy: -1.365 local terms energy: -127.862899 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.257 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -199.090890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.090890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.090890 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -63.554 Base-Backbone interact. energy: 0.426 local terms energy: -126.238702 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -206.104067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.104067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.104067 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -58.181 Base-Backbone interact. energy: 1.193 local terms energy: -138.549993 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.551 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -712.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213931 (E_RNA) where: Base-Base interactions energy: -456.131 where: short stacking energy: -220.486 Base-Backbone interact. energy: -0.944 local terms energy: -255.138915 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -73.734 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: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -717.440449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.440449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.440449 (E_RNA) where: Base-Base interactions energy: -477.344 where: short stacking energy: -212.956 Base-Backbone interact. energy: -1.895 local terms energy: -238.200546 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -674.981135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.981135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.981135 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -202.360 Base-Backbone interact. energy: -0.427 local terms energy: -239.504238 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -67.481 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -639.456454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.456454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.456454 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.651 local terms energy: -209.704179 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -46.711 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -512.067635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.067635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067635 (E_RNA) where: Base-Base interactions energy: -309.541 where: short stacking energy: -131.719 Base-Backbone interact. energy: -1.123 local terms energy: -201.404484 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -35.981 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -526.303788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.303788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.303788 (E_RNA) where: Base-Base interactions energy: -348.908 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.069 local terms energy: -177.326776 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -39.680 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -321.587919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.587919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587919 (E_RNA) where: Base-Base interactions energy: -157.752 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.282 local terms energy: -163.554011 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -271.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.182510 (E_RNA) where: Base-Base interactions energy: -135.276 where: short stacking energy: -76.355 Base-Backbone interact. energy: -2.410 local terms energy: -133.497146 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -196.061426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.061426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.061426 (E_RNA) where: Base-Base interactions energy: -58.541 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.133 local terms energy: -137.387719 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -17.720 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -179.799624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.799624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.799624 (E_RNA) where: Base-Base interactions energy: -51.747 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.923 local terms energy: -127.129908 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -715.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.210701 (E_RNA) where: Base-Base interactions energy: -467.071 where: short stacking energy: -228.024 Base-Backbone interact. energy: -0.275 local terms energy: -247.864430 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -76.465 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -704.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.592365 (E_RNA) where: Base-Base interactions energy: -475.305 where: short stacking energy: -210.890 Base-Backbone interact. energy: -0.592 local terms energy: -228.695177 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -653.397923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.397923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.397923 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -191.042 Base-Backbone interact. energy: -2.572 local terms energy: -234.205183 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -62.792 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -639.008238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008238 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -177.140 Base-Backbone interact. energy: 2.179 local terms energy: -229.890585 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -64.936 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -541.006781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.006781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.006781 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.179 local terms energy: -203.692707 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -510.490208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490208 (E_RNA) where: Base-Base interactions energy: -320.739 where: short stacking energy: -123.296 Base-Backbone interact. energy: -1.344 local terms energy: -188.406699 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -319.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.883418 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -96.235 Base-Backbone interact. energy: 4.351 local terms energy: -153.782471 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -13.796 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -239.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.078745 (E_RNA) where: Base-Base interactions energy: -95.051 where: short stacking energy: -56.169 Base-Backbone interact. energy: 3.857 local terms energy: -147.884471 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -192.370855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.370855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.370855 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -55.095 Base-Backbone interact. energy: -1.126 local terms energy: -123.500165 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -194.823444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.823444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.823444 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -42.703 Base-Backbone interact. energy: -0.186 local terms energy: -125.094461 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: 2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -694.704550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.704550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.704550 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -207.346 Base-Backbone interact. energy: -2.499 local terms energy: -230.811122 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -69.676 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -677.609585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.609585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.609585 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -192.879 Base-Backbone interact. energy: 0.233 local terms energy: -239.842916 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -60.126 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -637.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.074871 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -187.978 Base-Backbone interact. energy: -0.873 local terms energy: -225.366507 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -611.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.710016 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -160.743 Base-Backbone interact. energy: 0.636 local terms energy: -212.176905 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -548.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115832 (E_RNA) where: Base-Base interactions energy: -344.116 where: short stacking energy: -148.201 Base-Backbone interact. energy: 1.053 local terms energy: -205.052620 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -42.977 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -484.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337064 (E_RNA) where: Base-Base interactions energy: -314.632 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.559 local terms energy: -169.146287 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -334.920143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920143 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.485 local terms energy: -162.585113 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -26.298 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -224.366795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.366795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.366795 (E_RNA) where: Base-Base interactions energy: -79.088 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.283 local terms energy: -144.995656 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -3.012 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: 289 Temperature: 1.300000 Total energy: -201.553713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.553713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.553713 (E_RNA) where: Base-Base interactions energy: -85.492 where: short stacking energy: -70.577 Base-Backbone interact. energy: 4.522 local terms energy: -120.583851 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -201.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.444046 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.742 local terms energy: -114.544530 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: 12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -704.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.300469 (E_RNA) where: Base-Base interactions energy: -469.147 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.484 local terms energy: -234.669236 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -61.967 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -696.256932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.256932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.256932 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -211.507 Base-Backbone interact. energy: -0.438 local terms energy: -236.465960 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -72.949 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -650.277194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.277194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277194 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -177.843 Base-Backbone interact. energy: -1.121 local terms energy: -260.808725 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -611.350370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350370 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.135 local terms energy: -210.172563 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -57.353 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -528.676645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.676645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676645 (E_RNA) where: Base-Base interactions energy: -341.541 where: short stacking energy: -146.814 Base-Backbone interact. energy: 0.395 local terms energy: -187.530666 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -525.612227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.612227 (E_RNA) where: Base-Base interactions energy: -325.971 where: short stacking energy: -147.536 Base-Backbone interact. energy: 0.716 local terms energy: -200.356859 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -36.708 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -353.305776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305776 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -96.182 Base-Backbone interact. energy: -1.018 local terms energy: -158.395694 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -15.865 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -205.265366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.265366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.265366 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -60.142 Base-Backbone interact. energy: 1.277 local terms energy: -140.577017 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -263.124079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.124079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.124079 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -72.117 Base-Backbone interact. energy: 5.437 local terms energy: -146.782282 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -220.555462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.555462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.555462 (E_RNA) where: Base-Base interactions energy: -96.863 where: short stacking energy: -57.462 Base-Backbone interact. energy: 1.872 local terms energy: -125.564016 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -716.530041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.530041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.530041 (E_RNA) where: Base-Base interactions energy: -484.677 where: short stacking energy: -193.598 Base-Backbone interact. energy: -1.939 local terms energy: -229.914196 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -61.535 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -712.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092621 (E_RNA) where: Base-Base interactions energy: -466.312 where: short stacking energy: -208.413 Base-Backbone interact. energy: -0.314 local terms energy: -245.467242 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -656.632092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.632092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.632092 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -205.728 Base-Backbone interact. energy: 1.386 local terms energy: -246.774867 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -66.135 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -625.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.306351 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.599 local terms energy: -219.815855 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -506.729498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.729498 (E_RNA) where: Base-Base interactions energy: -315.218 where: short stacking energy: -153.148 Base-Backbone interact. energy: -1.467 local terms energy: -190.045078 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -530.973823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973823 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -142.718 Base-Backbone interact. energy: -1.329 local terms energy: -202.290712 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -41.786 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -331.175574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.175574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.175574 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -77.699 Base-Backbone interact. energy: -1.140 local terms energy: -149.728861 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -11.317 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -301.596435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.596435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.596435 (E_RNA) where: Base-Base interactions energy: -143.598 where: short stacking energy: -75.873 Base-Backbone interact. energy: 3.127 local terms energy: -161.125225 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -19.520 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -213.445824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.445824 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -64.791 Base-Backbone interact. energy: -0.022 local terms energy: -144.746517 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -178.588753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.588753 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.869 local terms energy: -133.478731 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -720.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.666849 (E_RNA) where: Base-Base interactions energy: -487.118 where: short stacking energy: -201.207 Base-Backbone interact. energy: -1.891 local terms energy: -231.657632 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -679.011320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.011320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.011320 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -207.682 Base-Backbone interact. energy: -1.801 local terms energy: -243.599627 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -638.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.459900 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.101 local terms energy: -228.409943 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -636.804265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.804265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.804265 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -183.367 Base-Backbone interact. energy: -1.139 local terms energy: -215.365805 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -525.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832542 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.469 local terms energy: -198.289578 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -529.687879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687879 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -142.530 Base-Backbone interact. energy: 0.815 local terms energy: -195.208536 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -294.341746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.341746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.341746 (E_RNA) where: Base-Base interactions energy: -139.344 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.157 local terms energy: -154.840813 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -329.578614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.578614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.578614 (E_RNA) where: Base-Base interactions energy: -161.305 where: short stacking energy: -106.610 Base-Backbone interact. energy: 0.793 local terms energy: -169.066956 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -198.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.146149 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.745 local terms energy: -125.952414 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -195.041868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.041868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.041868 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.111 local terms energy: -134.417175 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -722.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.281820 (E_RNA) where: Base-Base interactions energy: -485.221 where: short stacking energy: -199.138 Base-Backbone interact. energy: -0.774 local terms energy: -236.287151 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -62.582 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -716.718878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.718878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.718878 (E_RNA) where: Base-Base interactions energy: -468.361 where: short stacking energy: -218.833 Base-Backbone interact. energy: -0.476 local terms energy: -247.881405 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -660.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.742110 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -196.728 Base-Backbone interact. energy: -0.863 local terms energy: -230.151857 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -64.454 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -642.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.494448 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -189.662 Base-Backbone interact. energy: 0.527 local terms energy: -229.340574 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -549.493584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493584 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.545 local terms energy: -193.649644 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -462.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961047 (E_RNA) where: Base-Base interactions energy: -297.190 where: short stacking energy: -128.903 Base-Backbone interact. energy: -1.626 local terms energy: -164.145145 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -289.359044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.359044 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.353 local terms energy: -147.737478 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -295.082418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.082418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.082418 (E_RNA) where: Base-Base interactions energy: -150.187 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.151 local terms energy: -144.744011 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -196.163378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.163378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163378 (E_RNA) where: Base-Base interactions energy: -64.139 where: short stacking energy: -51.722 Base-Backbone interact. energy: -0.475 local terms energy: -131.549030 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: 8.463 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: 293 Temperature: 1.350000 Total energy: -197.853359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853359 (E_RNA) where: Base-Base interactions energy: -83.080 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.486 local terms energy: -114.287929 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -721.992113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.992113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.992113 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -213.104 Base-Backbone interact. energy: 0.557 local terms energy: -237.686911 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -67.161 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -683.096487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.096487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.096487 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -212.984 Base-Backbone interact. energy: -2.309 local terms energy: -237.457040 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -661.376692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.376692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.376692 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.769 local terms energy: -207.974628 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -635.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.076715 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -191.204 Base-Backbone interact. energy: -1.180 local terms energy: -216.049906 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -64.114 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: 294 Temperature: 1.100000 Total energy: -579.050477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050477 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -175.178 Base-Backbone interact. energy: -1.096 local terms energy: -191.103930 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -44.454 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -476.418758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.418758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418758 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.214 local terms energy: -180.208113 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -314.340761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.340761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.340761 (E_RNA) where: Base-Base interactions energy: -155.229 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.925 local terms energy: -158.187097 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -303.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.723047 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -73.370 Base-Backbone interact. energy: -1.436 local terms energy: -150.863430 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -184.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.299360 (E_RNA) where: Base-Base interactions energy: -58.487 where: short stacking energy: -37.944 Base-Backbone interact. energy: 0.632 local terms energy: -126.443907 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.788 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -237.229556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.229556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.229556 (E_RNA) where: Base-Base interactions energy: -110.022 where: short stacking energy: -56.679 Base-Backbone interact. energy: -0.670 local terms energy: -126.537484 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.401 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -713.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.741857 (E_RNA) where: Base-Base interactions energy: -469.730 where: short stacking energy: -221.713 Base-Backbone interact. energy: -2.395 local terms energy: -241.616521 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -708.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.736264 (E_RNA) where: Base-Base interactions energy: -464.310 where: short stacking energy: -216.238 Base-Backbone interact. energy: -1.294 local terms energy: -243.132086 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -648.068861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.068861 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -178.730 Base-Backbone interact. energy: -1.927 local terms energy: -218.528038 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -639.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.978477 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -182.703 Base-Backbone interact. energy: -1.296 local terms energy: -232.740085 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -549.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178325 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -149.172 Base-Backbone interact. energy: -1.126 local terms energy: -197.332190 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.318 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -489.656247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.656247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656247 (E_RNA) where: Base-Base interactions energy: -323.099 where: short stacking energy: -134.532 Base-Backbone interact. energy: -1.655 local terms energy: -164.902040 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -33.478 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -314.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442390 (E_RNA) where: Base-Base interactions energy: -156.108 where: short stacking energy: -88.951 Base-Backbone interact. energy: -1.374 local terms energy: -156.961214 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -19.185 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -277.508776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.508776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.508776 (E_RNA) where: Base-Base interactions energy: -135.523 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.820 local terms energy: -141.165217 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -1.146 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: 295 Temperature: 1.300000 Total energy: -224.665645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.665645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.665645 (E_RNA) where: Base-Base interactions energy: -88.239 where: short stacking energy: -72.097 Base-Backbone interact. energy: 0.065 local terms energy: -136.491885 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -201.251510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.251510 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -48.146 Base-Backbone interact. energy: -2.665 local terms energy: -134.388879 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -26.328 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -722.349859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.349859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.349859 (E_RNA) where: Base-Base interactions energy: -462.480 where: short stacking energy: -215.389 Base-Backbone interact. energy: -1.348 local terms energy: -258.521185 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -74.148 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -723.663876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.663876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.663876 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -196.060 Base-Backbone interact. energy: -0.171 local terms energy: -237.868050 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -651.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.659575 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -188.433 Base-Backbone interact. energy: -2.128 local terms energy: -221.751317 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -620.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.528945 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.113 local terms energy: -222.540159 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -572.983876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983876 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.446 local terms energy: -211.911818 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -506.742400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742400 (E_RNA) where: Base-Base interactions energy: -330.121 where: short stacking energy: -149.510 Base-Backbone interact. energy: -1.871 local terms energy: -174.750319 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -304.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.258731 (E_RNA) where: Base-Base interactions energy: -144.374 where: short stacking energy: -96.739 Base-Backbone interact. energy: -0.404 local terms energy: -159.480191 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -274.719808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.719808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.719808 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -84.639 Base-Backbone interact. energy: 1.632 local terms energy: -136.828422 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.936 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: 296 Temperature: 1.300000 Total energy: -202.293912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.293912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293912 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -42.065 Base-Backbone interact. energy: -1.045 local terms energy: -141.881940 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -25.923 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -181.010543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.010543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.010543 (E_RNA) where: Base-Base interactions energy: -56.562 where: short stacking energy: -47.446 Base-Backbone interact. energy: -1.803 local terms energy: -122.645677 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -701.053301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.053301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.053301 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -211.803 Base-Backbone interact. energy: -1.089 local terms energy: -238.173684 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -707.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.605224 (E_RNA) where: Base-Base interactions energy: -471.312 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.994 local terms energy: -235.299653 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -663.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.101752 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -203.360 Base-Backbone interact. energy: -0.560 local terms energy: -226.106300 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -66.469 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -624.854631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.854631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.854631 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.310 local terms energy: -234.896294 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -574.276801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276801 (E_RNA) where: Base-Base interactions energy: -340.547 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.808 local terms energy: -232.921185 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -58.437 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -406.082686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.082686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.082686 (E_RNA) where: Base-Base interactions energy: -250.585 where: short stacking energy: -103.660 Base-Backbone interact. energy: -1.382 local terms energy: -154.115805 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -289.218645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.218645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218645 (E_RNA) where: Base-Base interactions energy: -125.345 where: short stacking energy: -62.620 Base-Backbone interact. energy: -2.526 local terms energy: -161.347485 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -18.823 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -286.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.583446 (E_RNA) where: Base-Base interactions energy: -159.319 where: short stacking energy: -83.797 Base-Backbone interact. energy: 3.603 local terms energy: -130.868178 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -187.346831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.346831 (E_RNA) where: Base-Base interactions energy: -62.238 where: short stacking energy: -50.214 Base-Backbone interact. energy: 0.282 local terms energy: -125.390571 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: 6.768 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -190.159214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.159214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.159214 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -59.028 Base-Backbone interact. energy: -2.723 local terms energy: -115.462122 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -730.733030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.733030 (E_RNA) where: Base-Base interactions energy: -477.506 where: short stacking energy: -222.119 Base-Backbone interact. energy: -1.504 local terms energy: -251.722764 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -688.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.837623 (E_RNA) where: Base-Base interactions energy: -452.716 where: short stacking energy: -212.511 Base-Backbone interact. energy: -0.393 local terms energy: -235.727791 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -686.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.506782 (E_RNA) where: Base-Base interactions energy: -463.443 where: short stacking energy: -189.300 Base-Backbone interact. energy: 0.596 local terms energy: -223.659539 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -618.077564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.077564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077564 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -188.372 Base-Backbone interact. energy: -1.189 local terms energy: -217.996752 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -565.429272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429272 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -162.774 Base-Backbone interact. energy: 0.921 local terms energy: -201.748668 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -445.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964625 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.251 local terms energy: -182.100112 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -287.814039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.814039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814039 (E_RNA) where: Base-Base interactions energy: -140.969 where: short stacking energy: -91.160 Base-Backbone interact. energy: 3.170 local terms energy: -150.015307 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -320.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938993 (E_RNA) where: Base-Base interactions energy: -162.372 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.679 local terms energy: -157.887564 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -12.543 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: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -249.021693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.021693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.021693 (E_RNA) where: Base-Base interactions energy: -109.281 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.935 local terms energy: -138.805237 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: 1.329 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -189.716162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.716162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.716162 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -61.641 Base-Backbone interact. energy: 1.125 local terms energy: -122.235960 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -724.608803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.608803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.608803 (E_RNA) where: Base-Base interactions energy: -493.242 where: short stacking energy: -213.291 Base-Backbone interact. energy: -1.802 local terms energy: -229.564514 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -706.356694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.356694 (E_RNA) where: Base-Base interactions energy: -463.341 where: short stacking energy: -206.410 Base-Backbone interact. energy: -0.785 local terms energy: -242.231255 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -647.835918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.835918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.835918 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -183.554 Base-Backbone interact. energy: 0.500 local terms energy: -237.569178 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -64.241 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.121623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121623 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -176.850 Base-Backbone interact. energy: -0.210 local terms energy: -216.955888 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -58.397 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -568.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327121 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -163.771 Base-Backbone interact. energy: -1.412 local terms energy: -200.505290 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -446.660944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660944 (E_RNA) where: Base-Base interactions energy: -276.690 where: short stacking energy: -117.515 Base-Backbone interact. energy: -2.276 local terms energy: -167.695230 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -267.768258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768258 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.719 local terms energy: -140.065401 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -296.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.030956 (E_RNA) where: Base-Base interactions energy: -158.022 where: short stacking energy: -78.935 Base-Backbone interact. energy: -1.030 local terms energy: -136.979854 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -208.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.260726 (E_RNA) where: Base-Base interactions energy: -86.782 where: short stacking energy: -56.389 Base-Backbone interact. energy: -0.433 local terms energy: -121.045518 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: 4.117 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -173.464249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.464249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.464249 (E_RNA) where: Base-Base interactions energy: -75.181 where: short stacking energy: -54.331 Base-Backbone interact. energy: 2.806 local terms energy: -101.090073 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -2.178 tors. eta vs tors. theta energy: 18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -721.358240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358240 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -219.839 Base-Backbone interact. energy: 0.686 local terms energy: -235.936412 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -724.617700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.617700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.617700 (E_RNA) where: Base-Base interactions energy: -473.801 where: short stacking energy: -214.163 Base-Backbone interact. energy: -0.149 local terms energy: -250.667899 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -75.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -662.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.452098 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -173.388 Base-Backbone interact. energy: -1.593 local terms energy: -240.252424 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -603.298784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298784 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -177.844 Base-Backbone interact. energy: -0.370 local terms energy: -229.690201 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -60.098 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -585.931839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.931839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931839 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.346 local terms energy: -197.311966 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -416.824581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.824581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824581 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.366 local terms energy: -177.764717 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -26.717 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: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -335.303887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.303887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303887 (E_RNA) where: Base-Base interactions energy: -191.097 where: short stacking energy: -95.980 Base-Backbone interact. energy: -1.429 local terms energy: -142.777932 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -12.724 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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -294.787963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787963 (E_RNA) where: Base-Base interactions energy: -131.207 where: short stacking energy: -73.828 Base-Backbone interact. energy: 1.098 local terms energy: -164.679803 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -209.297198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297198 (E_RNA) where: Base-Base interactions energy: -75.758 where: short stacking energy: -60.279 Base-Backbone interact. energy: -1.204 local terms energy: -132.335603 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -0.662 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -186.841969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841969 (E_RNA) where: Base-Base interactions energy: -64.228 where: short stacking energy: -37.684 Base-Backbone interact. energy: -0.412 local terms energy: -122.201576 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: 5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -742.154930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.154930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.154930 (E_RNA) where: Base-Base interactions energy: -488.204 where: short stacking energy: -209.938 Base-Backbone interact. energy: -1.076 local terms energy: -252.874299 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -69.360 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -702.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.830533 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.995 local terms energy: -237.855408 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -641.311795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.311795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.311795 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.982 local terms energy: -220.703951 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -612.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711728 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.685 local terms energy: -207.264278 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -530.729857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729857 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -150.722 Base-Backbone interact. energy: -1.469 local terms energy: -186.579832 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -425.074530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.074530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.074530 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -136.737 Base-Backbone interact. energy: 2.378 local terms energy: -171.559806 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.635 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -329.221467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221467 (E_RNA) where: Base-Base interactions energy: -161.906 where: short stacking energy: -98.570 Base-Backbone interact. energy: 0.239 local terms energy: -167.554614 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -282.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.031203 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -58.556 Base-Backbone interact. energy: -2.121 local terms energy: -140.169697 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.627 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -204.090009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.090009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.090009 (E_RNA) where: Base-Base interactions energy: -65.198 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.023 local terms energy: -138.868879 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -0.225 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -181.522349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.522349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.522349 (E_RNA) where: Base-Base interactions energy: -56.061 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.109 local terms energy: -125.352488 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: 5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -728.963754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.963754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.963754 (E_RNA) where: Base-Base interactions energy: -484.730 where: short stacking energy: -209.843 Base-Backbone interact. energy: -1.084 local terms energy: -243.149411 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -68.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -713.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.680208 (E_RNA) where: Base-Base interactions energy: -475.328 where: short stacking energy: -213.347 Base-Backbone interact. energy: -0.783 local terms energy: -237.569134 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -69.215 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -637.984145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.984145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.984145 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -176.143 Base-Backbone interact. energy: -1.886 local terms energy: -203.338174 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -626.863755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.863755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.863755 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -177.520 Base-Backbone interact. energy: -1.142 local terms energy: -220.291911 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -57.161 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -520.890180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890180 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -128.010 Base-Backbone interact. energy: -1.143 local terms energy: -183.456554 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -36.258 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -434.000258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.000258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.000258 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -115.561 Base-Backbone interact. energy: -2.896 local terms energy: -176.282874 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -22.723 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -296.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737917 (E_RNA) where: Base-Base interactions energy: -143.119 where: short stacking energy: -86.029 Base-Backbone interact. energy: 0.243 local terms energy: -153.862640 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -6.915 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -265.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.423175 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.505 local terms energy: -136.051314 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -11.079 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -198.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.539794 (E_RNA) where: Base-Base interactions energy: -68.744 where: short stacking energy: -38.995 Base-Backbone interact. energy: -0.174 local terms energy: -129.621512 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -175.199318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.199318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.199318 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -47.735 Base-Backbone interact. energy: -1.158 local terms energy: -118.866874 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -0.124 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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -741.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.035081 (E_RNA) where: Base-Base interactions energy: -494.217 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.658 local terms energy: -245.160002 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -704.865525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.865525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.865525 (E_RNA) where: Base-Base interactions energy: -473.980 where: short stacking energy: -217.114 Base-Backbone interact. energy: -1.457 local terms energy: -229.427809 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -629.022855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022855 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -177.531 Base-Backbone interact. energy: -0.933 local terms energy: -217.499682 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -644.697286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.697286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.697286 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -182.056 Base-Backbone interact. energy: -0.966 local terms energy: -202.004019 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -543.249065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.249065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.249065 (E_RNA) where: Base-Base interactions energy: -349.694 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.747 local terms energy: -192.807904 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -418.283736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.283736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.283736 (E_RNA) where: Base-Base interactions energy: -247.308 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.200 local terms energy: -170.775533 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -320.040912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.040912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.040912 (E_RNA) where: Base-Base interactions energy: -172.970 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.451 local terms energy: -146.619346 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -296.541787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.541787 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.389 local terms energy: -163.705061 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -17.665 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -203.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.312666 (E_RNA) where: Base-Base interactions energy: -55.936 where: short stacking energy: -42.550 Base-Backbone interact. energy: -4.031 local terms energy: -143.345497 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -185.129316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129316 (E_RNA) where: Base-Base interactions energy: -73.257 where: short stacking energy: -44.781 Base-Backbone interact. energy: -1.441 local terms energy: -110.430679 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 5.410 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -727.717459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.717459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.717459 (E_RNA) where: Base-Base interactions energy: -486.154 where: short stacking energy: -210.773 Base-Backbone interact. energy: -1.652 local terms energy: -239.911231 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -714.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379299 (E_RNA) where: Base-Base interactions energy: -472.803 where: short stacking energy: -206.489 Base-Backbone interact. energy: -0.957 local terms energy: -240.619586 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -643.238764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.238764 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -185.830 Base-Backbone interact. energy: -1.892 local terms energy: -207.058591 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -606.108352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108352 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -176.160 Base-Backbone interact. energy: -1.481 local terms energy: -222.956327 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -600.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010104 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.581 local terms energy: -224.687255 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -64.772 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -438.885941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.885941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.885941 (E_RNA) where: Base-Base interactions energy: -270.477 where: short stacking energy: -130.004 Base-Backbone interact. energy: 0.955 local terms energy: -169.363540 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -20.431 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -309.341491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.341491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.341491 (E_RNA) where: Base-Base interactions energy: -154.932 where: short stacking energy: -84.896 Base-Backbone interact. energy: -1.133 local terms energy: -153.276071 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -305.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.121248 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -91.498 Base-Backbone interact. energy: -1.200 local terms energy: -147.185124 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -215.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.903822 (E_RNA) where: Base-Base interactions energy: -84.378 where: short stacking energy: -50.815 Base-Backbone interact. energy: -2.637 local terms energy: -128.888859 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.559 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -189.828991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.828991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.828991 (E_RNA) where: Base-Base interactions energy: -71.291 where: short stacking energy: -57.890 Base-Backbone interact. energy: -1.228 local terms energy: -117.310075 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -722.905349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.905349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.905349 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -200.600 Base-Backbone interact. energy: -0.656 local terms energy: -244.469908 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -69.129 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -728.965232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.965232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.965232 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -212.747 Base-Backbone interact. energy: 1.453 local terms energy: -252.827512 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -660.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.470471 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -180.018 Base-Backbone interact. energy: -1.948 local terms energy: -211.324625 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -56.125 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -632.037139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.037139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037139 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -187.808 Base-Backbone interact. energy: -0.900 local terms energy: -227.095149 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -593.000574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000574 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.286 local terms energy: -211.135126 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -422.416720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.416720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.416720 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -119.246 Base-Backbone interact. energy: -3.428 local terms energy: -171.802879 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -305.928902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.928902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.928902 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.749 local terms energy: -163.544235 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -319.720568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.720568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.720568 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -79.851 Base-Backbone interact. energy: 2.741 local terms energy: -159.349713 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -231.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.680035 (E_RNA) where: Base-Base interactions energy: -97.791 where: short stacking energy: -64.607 Base-Backbone interact. energy: -1.846 local terms energy: -132.043538 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -17.321 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -191.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061218 (E_RNA) where: Base-Base interactions energy: -82.360 where: short stacking energy: -66.629 Base-Backbone interact. energy: -1.832 local terms energy: -106.869480 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -718.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.154826 (E_RNA) where: Base-Base interactions energy: -465.774 where: short stacking energy: -199.013 Base-Backbone interact. energy: -1.107 local terms energy: -251.273404 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -702.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.738544 (E_RNA) where: Base-Base interactions energy: -449.746 where: short stacking energy: -214.146 Base-Backbone interact. energy: -0.459 local terms energy: -252.534014 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -647.269801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.269801 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -196.051 Base-Backbone interact. energy: -0.837 local terms energy: -235.119201 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -631.257198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.257198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.257198 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -173.719 Base-Backbone interact. energy: -2.012 local terms energy: -217.424348 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -619.733233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.733233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.733233 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -182.935 Base-Backbone interact. energy: -1.044 local terms energy: -225.422458 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -61.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -411.294039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.294039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.294039 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.964 local terms energy: -169.499649 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -317.148964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.148964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.148964 (E_RNA) where: Base-Base interactions energy: -166.179 where: short stacking energy: -88.105 Base-Backbone interact. energy: 1.596 local terms energy: -152.566547 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -12.985 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -301.181629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.181629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.181629 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -79.908 Base-Backbone interact. energy: -1.218 local terms energy: -147.429843 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -216.185808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.185808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.185808 (E_RNA) where: Base-Base interactions energy: -87.085 where: short stacking energy: -61.448 Base-Backbone interact. energy: -1.560 local terms energy: -127.540611 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -3.385 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -191.266580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.266580 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.998 local terms energy: -123.721315 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 16.687 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -734.701863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.701863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.701863 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -221.030 Base-Backbone interact. energy: -0.490 local terms energy: -248.497093 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -72.226 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -714.852018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.852018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.852018 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -211.250 Base-Backbone interact. energy: -0.412 local terms energy: -259.386157 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -659.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.292917 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.635 local terms energy: -241.478786 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -635.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.335893 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -178.383 Base-Backbone interact. energy: -2.576 local terms energy: -233.010693 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -632.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.472917 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -182.665 Base-Backbone interact. energy: 1.030 local terms energy: -221.133541 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -58.153 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -439.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.769820 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -105.637 Base-Backbone interact. energy: -1.362 local terms energy: -172.086628 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -24.717 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -337.034061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.034061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.034061 (E_RNA) where: Base-Base interactions energy: -173.664 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.545 local terms energy: -162.824747 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -270.831009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.831009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.831009 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.411 local terms energy: -135.434382 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: 0.364 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -206.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.610392 (E_RNA) where: Base-Base interactions energy: -74.051 where: short stacking energy: -58.977 Base-Backbone interact. energy: -0.221 local terms energy: -132.338577 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -18.589 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -210.836264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.836264 (E_RNA) where: Base-Base interactions energy: -82.402 where: short stacking energy: -59.449 Base-Backbone interact. energy: -1.368 local terms energy: -127.066787 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -721.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.370976 (E_RNA) where: Base-Base interactions energy: -490.643 where: short stacking energy: -209.366 Base-Backbone interact. energy: -1.547 local terms energy: -229.181639 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -64.955 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -709.866026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.866026 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -216.065 Base-Backbone interact. energy: -0.551 local terms energy: -239.841570 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -71.222 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -646.086474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.086474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.086474 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -179.131 Base-Backbone interact. energy: -0.366 local terms energy: -222.574111 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -640.279662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.279662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279662 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -193.416 Base-Backbone interact. energy: 0.028 local terms energy: -226.650043 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -597.758698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.758698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758698 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -167.672 Base-Backbone interact. energy: -1.087 local terms energy: -194.640805 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -446.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833245 (E_RNA) where: Base-Base interactions energy: -279.876 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.946 local terms energy: -166.011809 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -27.691 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -353.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097028 (E_RNA) where: Base-Base interactions energy: -189.762 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.751 local terms energy: -162.584587 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -284.350190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.350190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.350190 (E_RNA) where: Base-Base interactions energy: -152.867 where: short stacking energy: -78.692 Base-Backbone interact. energy: 0.988 local terms energy: -132.471009 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -224.150534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.150534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.150534 (E_RNA) where: Base-Base interactions energy: -91.992 where: short stacking energy: -64.399 Base-Backbone interact. energy: 1.462 local terms energy: -133.620965 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -12.182 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -188.310914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.310914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310914 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.509 local terms energy: -125.505888 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: 3.020 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -720.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.648350 (E_RNA) where: Base-Base interactions energy: -481.795 where: short stacking energy: -215.571 Base-Backbone interact. energy: -2.047 local terms energy: -236.805782 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -65.871 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -717.818469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.818469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.818469 (E_RNA) where: Base-Base interactions energy: -463.913 where: short stacking energy: -222.860 Base-Backbone interact. energy: -0.337 local terms energy: -253.568734 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -632.263818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.263818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.263818 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.689 local terms energy: -232.119634 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -59.364 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -614.830753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.830753 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -194.930 Base-Backbone interact. energy: -1.077 local terms energy: -224.154848 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -546.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336855 (E_RNA) where: Base-Base interactions energy: -339.023 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.728 local terms energy: -206.585236 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -392.245246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.245246 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -111.749 Base-Backbone interact. energy: 0.353 local terms energy: -177.301435 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -26.330 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -304.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.909588 (E_RNA) where: Base-Base interactions energy: -149.974 where: short stacking energy: -89.599 Base-Backbone interact. energy: 2.129 local terms energy: -157.064571 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -23.181 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -282.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887856 (E_RNA) where: Base-Base interactions energy: -158.143 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.954 local terms energy: -123.790457 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.899 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -199.458374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.458374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.458374 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -50.944 Base-Backbone interact. energy: 0.111 local terms energy: -139.348174 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -177.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.209542 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -38.558 Base-Backbone interact. energy: 0.529 local terms energy: -122.348113 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: 16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -736.249512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.249512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.249512 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -218.080 Base-Backbone interact. energy: -1.082 local terms energy: -260.091214 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -701.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.926144 (E_RNA) where: Base-Base interactions energy: -465.172 where: short stacking energy: -187.169 Base-Backbone interact. energy: 0.790 local terms energy: -237.543755 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -615.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126741 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -183.586 Base-Backbone interact. energy: -0.525 local terms energy: -229.137405 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -637.796312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.796312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.796312 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -202.829 Base-Backbone interact. energy: -0.665 local terms energy: -213.112061 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -62.179 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -550.310262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310262 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.870 local terms energy: -207.974203 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -411.135500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.135500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.135500 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.364 local terms energy: -166.515603 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -314.004368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.004368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.004368 (E_RNA) where: Base-Base interactions energy: -153.457 where: short stacking energy: -95.110 Base-Backbone interact. energy: 1.867 local terms energy: -162.414133 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -256.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.585893 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -70.409 Base-Backbone interact. energy: 1.508 local terms energy: -136.301740 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -208.154431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.154431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.154431 (E_RNA) where: Base-Base interactions energy: -68.313 where: short stacking energy: -58.761 Base-Backbone interact. energy: 2.205 local terms energy: -142.045699 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -228.875999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.875999 (E_RNA) where: Base-Base interactions energy: -98.553 where: short stacking energy: -60.332 Base-Backbone interact. energy: -2.037 local terms energy: -128.285396 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -7.905 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -726.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.220318 (E_RNA) where: Base-Base interactions energy: -476.758 where: short stacking energy: -227.418 Base-Backbone interact. energy: 0.209 local terms energy: -249.671258 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -703.970150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.970150 (E_RNA) where: Base-Base interactions energy: -463.722 where: short stacking energy: -217.768 Base-Backbone interact. energy: -1.826 local terms energy: -238.422384 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -610.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188245 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -182.928 Base-Backbone interact. energy: 1.021 local terms energy: -225.362470 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -591.491163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491163 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -163.557 Base-Backbone interact. energy: 0.383 local terms energy: -193.148349 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -43.936 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764502 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.320 local terms energy: -191.269251 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -43.864 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -411.713198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.713198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.713198 (E_RNA) where: Base-Base interactions energy: -237.219 where: short stacking energy: -120.075 Base-Backbone interact. energy: -1.627 local terms energy: -172.867001 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -308.914997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.914997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.914997 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -74.613 Base-Backbone interact. energy: 0.400 local terms energy: -165.281319 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -275.002933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.002933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.002933 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.590 local terms energy: -132.884194 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -7.215 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -190.894414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.894414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.894414 (E_RNA) where: Base-Base interactions energy: -72.981 where: short stacking energy: -55.631 Base-Backbone interact. energy: 1.255 local terms energy: -119.168251 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 10.889 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -182.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.590376 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.782 local terms energy: -110.639575 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -718.712345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.712345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.712345 (E_RNA) where: Base-Base interactions energy: -492.075 where: short stacking energy: -190.699 Base-Backbone interact. energy: -1.591 local terms energy: -225.046367 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -714.224978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.224978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.224978 (E_RNA) where: Base-Base interactions energy: -464.771 where: short stacking energy: -202.050 Base-Backbone interact. energy: -0.588 local terms energy: -248.865463 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -67.763 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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -624.335754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.335754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.335754 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -183.967 Base-Backbone interact. energy: -1.787 local terms energy: -208.534379 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -54.571 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -555.386478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386478 (E_RNA) where: Base-Base interactions energy: -343.339 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.774 local terms energy: -211.274070 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -545.572513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572513 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.117 local terms energy: -201.810623 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -418.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.221511 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.666 local terms energy: -169.663518 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -335.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.344146 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -111.954 Base-Backbone interact. energy: -1.085 local terms energy: -159.437435 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -28.305 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -281.920459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.920459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.920459 (E_RNA) where: Base-Base interactions energy: -126.564 where: short stacking energy: -75.125 Base-Backbone interact. energy: 1.029 local terms energy: -156.385069 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -13.019 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -201.146830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146830 (E_RNA) where: Base-Base interactions energy: -88.733 where: short stacking energy: -59.324 Base-Backbone interact. energy: 0.195 local terms energy: -112.608827 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 5.790 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -174.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843176 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -40.323 Base-Backbone interact. energy: 4.114 local terms energy: -127.680135 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: 4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -718.854770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.854770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.854770 (E_RNA) where: Base-Base interactions energy: -474.162 where: short stacking energy: -206.935 Base-Backbone interact. energy: -0.723 local terms energy: -243.969348 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -712.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.184364 (E_RNA) where: Base-Base interactions energy: -459.165 where: short stacking energy: -212.141 Base-Backbone interact. energy: -0.733 local terms energy: -252.285985 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -75.833 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -634.255581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.255581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.255581 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.872 local terms energy: -227.967443 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -53.733 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -550.236489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236489 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -152.830 Base-Backbone interact. energy: -1.756 local terms energy: -201.064138 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -43.974 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -499.650990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.650990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650990 (E_RNA) where: Base-Base interactions energy: -308.310 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.264 local terms energy: -191.077467 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -25.944 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -417.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.942621 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -114.049 Base-Backbone interact. energy: -1.464 local terms energy: -168.093566 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -328.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.774681 (E_RNA) where: Base-Base interactions energy: -175.913 where: short stacking energy: -100.106 Base-Backbone interact. energy: -1.462 local terms energy: -151.399138 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -17.090 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -242.792599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.792599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.792599 (E_RNA) where: Base-Base interactions energy: -84.152 where: short stacking energy: -74.359 Base-Backbone interact. energy: 0.180 local terms energy: -158.821066 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -285.001818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001818 (E_RNA) where: Base-Base interactions energy: -130.398 where: short stacking energy: -76.340 Base-Backbone interact. energy: 3.628 local terms energy: -158.231724 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -194.914682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.914682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.914682 (E_RNA) where: Base-Base interactions energy: -64.671 where: short stacking energy: -42.017 Base-Backbone interact. energy: -1.172 local terms energy: -129.071435 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -730.807060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.807060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.807060 (E_RNA) where: Base-Base interactions energy: -470.866 where: short stacking energy: -231.977 Base-Backbone interact. energy: 0.594 local terms energy: -260.534768 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -713.128988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.128988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.128988 (E_RNA) where: Base-Base interactions energy: -469.404 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.679 local terms energy: -243.046874 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -70.640 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -664.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.707862 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -206.591 Base-Backbone interact. energy: -0.359 local terms energy: -232.482670 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -565.618373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618373 (E_RNA) where: Base-Base interactions energy: -354.434 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.442 local terms energy: -210.742494 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -499.475921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475921 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -125.422 Base-Backbone interact. energy: 2.508 local terms energy: -182.994864 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -399.464119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464119 (E_RNA) where: Base-Base interactions energy: -220.611 where: short stacking energy: -110.793 Base-Backbone interact. energy: 0.369 local terms energy: -179.221807 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -311.108318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.108318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.108318 (E_RNA) where: Base-Base interactions energy: -160.177 where: short stacking energy: -97.264 Base-Backbone interact. energy: 0.705 local terms energy: -151.636029 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -206.618207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618207 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.221 local terms energy: -138.360580 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -197.824730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.824730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.824730 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.679 local terms energy: -130.279488 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -179.432384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432384 (E_RNA) where: Base-Base interactions energy: -34.112 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.516 local terms energy: -144.804088 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -727.141138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.141138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.141138 (E_RNA) where: Base-Base interactions energy: -475.061 where: short stacking energy: -227.594 Base-Backbone interact. energy: -0.312 local terms energy: -251.768188 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -711.184983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.184983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.184983 (E_RNA) where: Base-Base interactions energy: -478.224 where: short stacking energy: -207.585 Base-Backbone interact. energy: -0.898 local terms energy: -232.062721 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -68.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -656.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.965864 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -187.856 Base-Backbone interact. energy: 5.847 local terms energy: -239.310277 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -595.101608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101608 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.137 local terms energy: -213.391476 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -484.316000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.316000 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.139 local terms energy: -187.288675 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -407.474518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.474518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.474518 (E_RNA) where: Base-Base interactions energy: -222.106 where: short stacking energy: -124.760 Base-Backbone interact. energy: -1.482 local terms energy: -183.887351 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -323.431442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.431442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.431442 (E_RNA) where: Base-Base interactions energy: -167.005 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.432 local terms energy: -155.994140 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -210.156299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156299 (E_RNA) where: Base-Base interactions energy: -67.359 where: short stacking energy: -49.358 Base-Backbone interact. energy: -2.232 local terms energy: -140.564686 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -15.709 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -205.057396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.057396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057396 (E_RNA) where: Base-Base interactions energy: -82.742 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.392 local terms energy: -121.923367 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -196.328384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.328384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.328384 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -47.254 Base-Backbone interact. energy: 0.462 local terms energy: -135.672146 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: 8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -743.936131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.936131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.936131 (E_RNA) where: Base-Base interactions energy: -497.611 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.056 local terms energy: -246.268700 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -700.015552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.015552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.015552 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.900 local terms energy: -237.263134 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -68.051 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -649.797902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.797902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.797902 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -180.613 Base-Backbone interact. energy: -1.389 local terms energy: -234.767009 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -61.647 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -565.053267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053267 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.314 local terms energy: -210.279009 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -447.224199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.224199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.224199 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.922 local terms energy: -166.101071 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -22.643 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -429.678404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.678404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.678404 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -134.370 Base-Backbone interact. energy: 0.639 local terms energy: -175.518569 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -315.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.229581 (E_RNA) where: Base-Base interactions energy: -153.022 where: short stacking energy: -92.940 Base-Backbone interact. energy: 3.319 local terms energy: -165.526193 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -204.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367466 (E_RNA) where: Base-Base interactions energy: -52.139 where: short stacking energy: -47.832 Base-Backbone interact. energy: -1.009 local terms energy: -151.219586 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -22.593 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -203.179235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179235 (E_RNA) where: Base-Base interactions energy: -68.475 where: short stacking energy: -56.920 Base-Backbone interact. energy: -0.125 local terms energy: -134.579370 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -189.965317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.965317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.965317 (E_RNA) where: Base-Base interactions energy: -57.518 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.699 local terms energy: -131.748918 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: 3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -739.217748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.217748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.217748 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -218.778 Base-Backbone interact. energy: -0.345 local terms energy: -269.109671 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -723.410032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.410032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.410032 (E_RNA) where: Base-Base interactions energy: -479.451 where: short stacking energy: -193.789 Base-Backbone interact. energy: -1.710 local terms energy: -242.248410 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -655.539919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.539919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.539919 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -208.850 Base-Backbone interact. energy: -0.731 local terms energy: -206.712752 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -604.520794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520794 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -181.251 Base-Backbone interact. energy: -1.569 local terms energy: -236.888998 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -498.611110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.611110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611110 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.522 local terms energy: -189.198835 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -33.719 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -444.191057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191057 (E_RNA) where: Base-Base interactions energy: -259.032 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.401 local terms energy: -184.758226 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -319.978006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.978006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978006 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -83.053 Base-Backbone interact. energy: 0.377 local terms energy: -172.853315 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -219.099388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.099388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.099388 (E_RNA) where: Base-Base interactions energy: -96.402 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.796 local terms energy: -121.900806 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -6.565 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -197.992179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.992179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.992179 (E_RNA) where: Base-Base interactions energy: -78.307 where: short stacking energy: -41.306 Base-Backbone interact. energy: -2.110 local terms energy: -117.575091 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: 6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -178.275432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.275432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.275432 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.040 local terms energy: -128.234073 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: 5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -745.528176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.528176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.528176 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -215.105 Base-Backbone interact. energy: -0.726 local terms energy: -251.665036 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -69.312 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -714.396719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.396719 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -210.214 Base-Backbone interact. energy: -0.488 local terms energy: -262.911182 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -77.966 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -639.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.588181 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.623 local terms energy: -227.833059 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -614.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.264052 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.772 local terms energy: -215.001109 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -487.539641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.539641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.539641 (E_RNA) where: Base-Base interactions energy: -294.318 where: short stacking energy: -123.601 Base-Backbone interact. energy: 2.923 local terms energy: -196.144652 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -448.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.017731 (E_RNA) where: Base-Base interactions energy: -259.959 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.705 local terms energy: -187.353105 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -318.207829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207829 (E_RNA) where: Base-Base interactions energy: -173.045 where: short stacking energy: -87.023 Base-Backbone interact. energy: 0.843 local terms energy: -146.005255 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -208.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.616276 (E_RNA) where: Base-Base interactions energy: -84.490 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.310 local terms energy: -122.815398 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: 7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -194.531798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.531798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.531798 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.787 local terms energy: -125.495963 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: 6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -181.135885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.135885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.135885 (E_RNA) where: Base-Base interactions energy: -54.363 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.751 local terms energy: -126.022375 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -729.299381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.299381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.299381 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -206.902 Base-Backbone interact. energy: -0.311 local terms energy: -237.646611 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -62.465 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -697.241164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.241164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.241164 (E_RNA) where: Base-Base interactions energy: -455.842 where: short stacking energy: -222.126 Base-Backbone interact. energy: -0.329 local terms energy: -241.069550 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -657.014497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.014497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.014497 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -188.597 Base-Backbone interact. energy: -0.485 local terms energy: -224.830591 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -613.522921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.522921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.522921 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -178.389 Base-Backbone interact. energy: -0.596 local terms energy: -221.080592 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -60.535 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -474.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164659 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.625 local terms energy: -169.429770 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -394.547919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.547919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.547919 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.638 local terms energy: -153.585413 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -330.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963820 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.763 local terms energy: -158.815328 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -19.390 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -221.107374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.107374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.107374 (E_RNA) where: Base-Base interactions energy: -73.861 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.602 local terms energy: -146.643690 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -192.932742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.932742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.932742 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -52.287 Base-Backbone interact. energy: -1.468 local terms energy: -119.119937 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: 11.859 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -200.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.575522 (E_RNA) where: Base-Base interactions energy: -79.150 where: short stacking energy: -55.362 Base-Backbone interact. energy: 3.034 local terms energy: -124.459854 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: 3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -737.488127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.488127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.488127 (E_RNA) where: Base-Base interactions energy: -494.042 where: short stacking energy: -199.532 Base-Backbone interact. energy: -0.370 local terms energy: -243.075917 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -67.236 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -719.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.712104 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -210.284 Base-Backbone interact. energy: -0.614 local terms energy: -246.376898 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -638.799830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.799830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799830 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -182.072 Base-Backbone interact. energy: -1.505 local terms energy: -226.980754 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -606.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629113 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -160.955 Base-Backbone interact. energy: -2.164 local terms energy: -220.688310 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -57.712 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -489.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783331 (E_RNA) where: Base-Base interactions energy: -321.437 where: short stacking energy: -149.305 Base-Backbone interact. energy: 1.178 local terms energy: -169.524342 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -395.227858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.227858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.227858 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -107.840 Base-Backbone interact. energy: 1.419 local terms energy: -171.726212 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -33.953 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -343.114559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114559 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.616 local terms energy: -157.171717 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -224.077039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.077039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.077039 (E_RNA) where: Base-Base interactions energy: -75.320 where: short stacking energy: -69.313 Base-Backbone interact. energy: 0.602 local terms energy: -149.359753 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -192.656227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.656227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.656227 (E_RNA) where: Base-Base interactions energy: -75.372 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.139 local terms energy: -117.145237 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -175.458290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.458290 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -37.038 Base-Backbone interact. energy: -1.083 local terms energy: -117.861759 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: 15.687 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -721.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.628719 (E_RNA) where: Base-Base interactions energy: -495.731 where: short stacking energy: -204.972 Base-Backbone interact. energy: 0.333 local terms energy: -226.231568 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -715.326872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.326872 (E_RNA) where: Base-Base interactions energy: -480.463 where: short stacking energy: -216.498 Base-Backbone interact. energy: -1.667 local terms energy: -233.196364 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -662.904657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.904657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.904657 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -203.916 Base-Backbone interact. energy: -0.719 local terms energy: -227.839401 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -58.553 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -625.441137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.441137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441137 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.146 local terms energy: -226.728124 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -59.005 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -508.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.483620 (E_RNA) where: Base-Base interactions energy: -318.286 where: short stacking energy: -123.342 Base-Backbone interact. energy: 0.700 local terms energy: -190.898367 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -343.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.122053 (E_RNA) where: Base-Base interactions energy: -183.576 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.944 local terms energy: -158.602006 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -425.825706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.825706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.825706 (E_RNA) where: Base-Base interactions energy: -255.457 where: short stacking energy: -109.278 Base-Backbone interact. energy: 2.195 local terms energy: -172.564255 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -22.314 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -227.045412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.045412 (E_RNA) where: Base-Base interactions energy: -77.060 where: short stacking energy: -60.400 Base-Backbone interact. energy: 0.538 local terms energy: -150.522542 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -20.436 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -206.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.539603 (E_RNA) where: Base-Base interactions energy: -89.806 where: short stacking energy: -61.282 Base-Backbone interact. energy: 2.220 local terms energy: -118.953831 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: 5.710 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -194.396246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.396246 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -55.819 Base-Backbone interact. energy: 1.690 local terms energy: -139.842318 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -740.007145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.007145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.007145 (E_RNA) where: Base-Base interactions energy: -496.327 where: short stacking energy: -210.072 Base-Backbone interact. energy: -2.318 local terms energy: -241.362626 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -722.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.104398 (E_RNA) where: Base-Base interactions energy: -474.833 where: short stacking energy: -214.273 Base-Backbone interact. energy: -0.982 local terms energy: -246.288768 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -665.419907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.419907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.419907 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -211.215 Base-Backbone interact. energy: 1.668 local terms energy: -240.262227 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -629.671959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.671959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.671959 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.377 local terms energy: -227.553701 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -540.032656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032656 (E_RNA) where: Base-Base interactions energy: -358.135 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.536 local terms energy: -181.361610 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -37.644 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -352.783866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.783866 (E_RNA) where: Base-Base interactions energy: -189.384 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.580 local terms energy: -162.820621 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -403.913008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913008 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -109.992 Base-Backbone interact. energy: -0.763 local terms energy: -156.918980 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -15.351 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -232.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.592748 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -60.219 Base-Backbone interact. energy: 1.586 local terms energy: -147.243344 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -202.052500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.052500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.052500 (E_RNA) where: Base-Base interactions energy: -74.893 where: short stacking energy: -60.925 Base-Backbone interact. energy: 0.558 local terms energy: -127.716836 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -15.693 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: 322 Temperature: 1.350000 Total energy: -179.509475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.509475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.509475 (E_RNA) where: Base-Base interactions energy: -71.048 where: short stacking energy: -55.096 Base-Backbone interact. energy: -1.383 local terms energy: -107.077702 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -24.094 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -729.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.035449 (E_RNA) where: Base-Base interactions energy: -488.832 where: short stacking energy: -195.278 Base-Backbone interact. energy: 0.173 local terms energy: -240.376121 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -62.752 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -720.158936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.158936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.158936 (E_RNA) where: Base-Base interactions energy: -485.009 where: short stacking energy: -215.394 Base-Backbone interact. energy: -1.592 local terms energy: -233.557986 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -73.222 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -674.754270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.754270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.754270 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -195.895 Base-Backbone interact. energy: -0.523 local terms energy: -233.740400 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -608.391917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391917 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -178.812 Base-Backbone interact. energy: -1.385 local terms energy: -212.648705 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -52.396 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -533.460768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.460768 (E_RNA) where: Base-Base interactions energy: -348.546 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.842 local terms energy: -184.073115 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -430.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.574973 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -118.265 Base-Backbone interact. energy: -1.799 local terms energy: -169.186820 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -34.574 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -371.672833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.672833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.672833 (E_RNA) where: Base-Base interactions energy: -207.928 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.717 local terms energy: -163.028547 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -224.626884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.626884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.626884 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -57.621 Base-Backbone interact. energy: -0.728 local terms energy: -134.683634 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: 4.575 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -203.103517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.103517 (E_RNA) where: Base-Base interactions energy: -77.713 where: short stacking energy: -53.080 Base-Backbone interact. energy: -1.658 local terms energy: -123.733105 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 0.230 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -191.427534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.427534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.427534 (E_RNA) where: Base-Base interactions energy: -71.318 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.036 local terms energy: -120.073696 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -722.973717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.973717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.973717 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -211.717 Base-Backbone interact. energy: -0.185 local terms energy: -251.595726 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -720.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.084122 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -201.146 Base-Backbone interact. energy: -2.593 local terms energy: -234.645909 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -60.905 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -664.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.024007 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -187.199 Base-Backbone interact. energy: 0.579 local terms energy: -228.292886 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -59.895 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -605.172858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172858 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -183.977 Base-Backbone interact. energy: -1.051 local terms energy: -211.622574 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -572.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113589 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -154.059 Base-Backbone interact. energy: 2.172 local terms energy: -186.363912 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -42.242 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -439.591811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.591811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.591811 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -117.591 Base-Backbone interact. energy: 0.106 local terms energy: -183.365204 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -320.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.555145 (E_RNA) where: Base-Base interactions energy: -156.354 where: short stacking energy: -102.216 Base-Backbone interact. energy: 2.690 local terms energy: -166.890502 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -230.830874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.830874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.830874 (E_RNA) where: Base-Base interactions energy: -78.291 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.114 local terms energy: -152.425721 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -7.255 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -207.429451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.429451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.429451 (E_RNA) where: Base-Base interactions energy: -73.822 where: short stacking energy: -48.278 Base-Backbone interact. energy: -1.692 local terms energy: -131.915527 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -203.614159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.614159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.614159 (E_RNA) where: Base-Base interactions energy: -101.881 where: short stacking energy: -65.495 Base-Backbone interact. energy: 2.049 local terms energy: -103.782160 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -724.295758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.295758 (E_RNA) where: Base-Base interactions energy: -475.090 where: short stacking energy: -225.970 Base-Backbone interact. energy: -1.114 local terms energy: -248.091521 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -701.992745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.992745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.992745 (E_RNA) where: Base-Base interactions energy: -459.881 where: short stacking energy: -200.914 Base-Backbone interact. energy: -0.262 local terms energy: -241.850182 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -58.806 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -673.834371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.834371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.834371 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -197.057 Base-Backbone interact. energy: -1.277 local terms energy: -236.167993 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -59.995 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -613.363198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363198 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.726 local terms energy: -207.803885 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -585.778330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778330 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -179.711 Base-Backbone interact. energy: 1.427 local terms energy: -202.032258 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -322.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.363599 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -89.301 Base-Backbone interact. energy: 0.305 local terms energy: -159.961090 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -9.601 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -421.107643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.107643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.107643 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -118.536 Base-Backbone interact. energy: -1.505 local terms energy: -168.270118 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -23.450 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -239.459172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.459172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.459172 (E_RNA) where: Base-Base interactions energy: -96.220 where: short stacking energy: -76.979 Base-Backbone interact. energy: 0.497 local terms energy: -143.736706 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -202.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.664178 (E_RNA) where: Base-Base interactions energy: -67.050 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.487 local terms energy: -135.126805 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -18.648 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -225.668135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668135 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -50.210 Base-Backbone interact. energy: -0.779 local terms energy: -143.127813 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.916 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -719.150969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.150969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.150969 (E_RNA) where: Base-Base interactions energy: -481.965 where: short stacking energy: -207.438 Base-Backbone interact. energy: -0.942 local terms energy: -236.243483 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -711.455453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.455453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.455453 (E_RNA) where: Base-Base interactions energy: -473.951 where: short stacking energy: -210.058 Base-Backbone interact. energy: -0.434 local terms energy: -237.070748 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -74.826 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -670.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.032499 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -192.513 Base-Backbone interact. energy: -0.064 local terms energy: -234.222545 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -61.774 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -610.739913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739913 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -180.646 Base-Backbone interact. energy: -0.391 local terms energy: -196.331702 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -589.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839518 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.148 local terms energy: -209.712643 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -347.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.227864 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -95.820 Base-Backbone interact. energy: -0.855 local terms energy: -158.653017 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -440.752134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.752134 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.679 local terms energy: -196.502642 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -204.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.084330 (E_RNA) where: Base-Base interactions energy: -68.384 where: short stacking energy: -60.346 Base-Backbone interact. energy: 0.251 local terms energy: -135.951031 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -202.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.082185 (E_RNA) where: Base-Base interactions energy: -77.783 where: short stacking energy: -58.531 Base-Backbone interact. energy: 0.850 local terms energy: -125.149296 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -184.170719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.170719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.170719 (E_RNA) where: Base-Base interactions energy: -70.491 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.610 local terms energy: -113.069346 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: 11.074 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -715.916971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.916971 (E_RNA) where: Base-Base interactions energy: -477.052 where: short stacking energy: -211.969 Base-Backbone interact. energy: -1.354 local terms energy: -237.510695 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -690.925943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.925943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.925943 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -205.743 Base-Backbone interact. energy: -1.112 local terms energy: -239.978301 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -649.583216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.583216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.583216 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -194.040 Base-Backbone interact. energy: -0.338 local terms energy: -220.408044 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -635.938802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.938802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938802 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -181.673 Base-Backbone interact. energy: 0.036 local terms energy: -221.033234 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -517.152578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152578 (E_RNA) where: Base-Base interactions energy: -324.221 where: short stacking energy: -154.055 Base-Backbone interact. energy: -1.074 local terms energy: -191.857825 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -432.807210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807210 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -114.915 Base-Backbone interact. energy: -1.186 local terms energy: -183.108022 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -294.107706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.107706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.107706 (E_RNA) where: Base-Base interactions energy: -133.253 where: short stacking energy: -79.213 Base-Backbone interact. energy: 0.473 local terms energy: -161.327877 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -0.576 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -211.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.502799 (E_RNA) where: Base-Base interactions energy: -68.797 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.449 local terms energy: -142.256181 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -19.966 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -196.094519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094519 (E_RNA) where: Base-Base interactions energy: -62.725 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.938 local terms energy: -132.432046 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: 2.759 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -203.189437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.189437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.189437 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -43.343 Base-Backbone interact. energy: -1.107 local terms energy: -132.103726 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: 1.267 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -728.269629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.269629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.269629 (E_RNA) where: Base-Base interactions energy: -481.909 where: short stacking energy: -228.798 Base-Backbone interact. energy: -0.159 local terms energy: -246.202258 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -66.408 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -707.690831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.690831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.690831 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -213.929 Base-Backbone interact. energy: -0.250 local terms energy: -234.059538 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -651.488355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.488355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.488355 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -186.320 Base-Backbone interact. energy: -0.786 local terms energy: -226.135227 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -55.514 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -604.616396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616396 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -164.593 Base-Backbone interact. energy: -1.750 local terms energy: -214.060531 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -532.180245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.180245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180245 (E_RNA) where: Base-Base interactions energy: -329.703 where: short stacking energy: -152.975 Base-Backbone interact. energy: 0.459 local terms energy: -202.935698 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -428.891600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.891600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.891600 (E_RNA) where: Base-Base interactions energy: -266.156 where: short stacking energy: -103.626 Base-Backbone interact. energy: 0.715 local terms energy: -163.450539 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -303.509877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509877 (E_RNA) where: Base-Base interactions energy: -145.993 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.989 local terms energy: -156.527271 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -244.555074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.555074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.555074 (E_RNA) where: Base-Base interactions energy: -105.215 where: short stacking energy: -77.342 Base-Backbone interact. energy: -0.568 local terms energy: -138.772646 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -202.784732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.784732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.784732 (E_RNA) where: Base-Base interactions energy: -58.391 where: short stacking energy: -48.415 Base-Backbone interact. energy: -1.012 local terms energy: -143.381594 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.015 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -184.185000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.185000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.185000 (E_RNA) where: Base-Base interactions energy: -60.279 where: short stacking energy: -51.635 Base-Backbone interact. energy: -1.288 local terms energy: -122.618189 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 7.163 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -724.464174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.464174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.464174 (E_RNA) where: Base-Base interactions energy: -478.512 where: short stacking energy: -216.763 Base-Backbone interact. energy: -0.934 local terms energy: -245.017908 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -68.274 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -707.339301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.339301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.339301 (E_RNA) where: Base-Base interactions energy: -473.242 where: short stacking energy: -207.790 Base-Backbone interact. energy: -1.642 local terms energy: -232.456052 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -65.388 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -658.626312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626312 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -173.158 Base-Backbone interact. energy: -3.403 local terms energy: -229.871264 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -58.983 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -648.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.941991 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -193.381 Base-Backbone interact. energy: -1.036 local terms energy: -214.238497 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -63.776 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -487.715457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715457 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -135.312 Base-Backbone interact. energy: -1.653 local terms energy: -204.437977 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -29.026 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -440.508506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508506 (E_RNA) where: Base-Base interactions energy: -269.742 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.689 local terms energy: -170.077748 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -296.235606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235606 (E_RNA) where: Base-Base interactions energy: -155.660 where: short stacking energy: -86.296 Base-Backbone interact. energy: 0.377 local terms energy: -140.952188 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -211.226141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226141 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -50.553 Base-Backbone interact. energy: -1.902 local terms energy: -139.929024 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -213.858216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.858216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.858216 (E_RNA) where: Base-Base interactions energy: -70.613 where: short stacking energy: -58.196 Base-Backbone interact. energy: 0.295 local terms energy: -143.540272 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -16.684 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -211.243480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.243480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.243480 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -51.778 Base-Backbone interact. energy: 3.827 local terms energy: -125.944779 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.331 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -730.606653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.606653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.606653 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -216.470 Base-Backbone interact. energy: -0.218 local terms energy: -250.445883 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -707.431971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.431971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.431971 (E_RNA) where: Base-Base interactions energy: -462.933 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.527 local terms energy: -243.971880 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -73.395 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -649.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.359030 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -170.535 Base-Backbone interact. energy: 0.061 local terms energy: -205.784370 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -35.769 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -638.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254339 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -180.020 Base-Backbone interact. energy: 0.078 local terms energy: -212.787268 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -462.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.315865 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -123.928 Base-Backbone interact. energy: -2.351 local terms energy: -189.922021 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -480.495372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495372 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.541 local terms energy: -177.721215 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -306.241656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.241656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.241656 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.438 local terms energy: -161.396259 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -16.173 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -224.566129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.566129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.566129 (E_RNA) where: Base-Base interactions energy: -75.441 where: short stacking energy: -53.668 Base-Backbone interact. energy: -0.531 local terms energy: -148.594252 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -203.988150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.988150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.988150 (E_RNA) where: Base-Base interactions energy: -67.224 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.740 local terms energy: -136.024943 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: 7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -220.549721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.549721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.549721 (E_RNA) where: Base-Base interactions energy: -81.730 where: short stacking energy: -40.472 Base-Backbone interact. energy: 0.319 local terms energy: -139.138931 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -6.307 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -728.490089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.490089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.490089 (E_RNA) where: Base-Base interactions energy: -477.784 where: short stacking energy: -221.389 Base-Backbone interact. energy: -0.869 local terms energy: -249.837403 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -717.806204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.806204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.806204 (E_RNA) where: Base-Base interactions energy: -470.627 where: short stacking energy: -213.253 Base-Backbone interact. energy: -0.355 local terms energy: -246.825034 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -652.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.937628 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -172.536 Base-Backbone interact. energy: -2.596 local terms energy: -212.729910 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -619.894679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.894679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.894679 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -178.011 Base-Backbone interact. energy: 1.800 local terms energy: -213.564606 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -485.421231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421231 (E_RNA) where: Base-Base interactions energy: -296.778 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.741 local terms energy: -187.902607 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -455.820622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.820622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820622 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -121.588 Base-Backbone interact. energy: 0.671 local terms energy: -203.720773 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -36.791 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -317.368712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368712 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -97.848 Base-Backbone interact. energy: 1.498 local terms energy: -140.658910 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -210.442183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.442183 (E_RNA) where: Base-Base interactions energy: -65.052 where: short stacking energy: -49.936 Base-Backbone interact. energy: 0.586 local terms energy: -145.976201 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -21.610 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -190.471403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.471403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.471403 (E_RNA) where: Base-Base interactions energy: -59.337 where: short stacking energy: -53.377 Base-Backbone interact. energy: -1.071 local terms energy: -130.063418 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -199.123251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.123251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.123251 (E_RNA) where: Base-Base interactions energy: -76.639 where: short stacking energy: -59.336 Base-Backbone interact. energy: 0.441 local terms energy: -122.926040 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: 5.759 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -729.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.311738 (E_RNA) where: Base-Base interactions energy: -466.997 where: short stacking energy: -201.629 Base-Backbone interact. energy: -0.970 local terms energy: -261.343968 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -69.504 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -711.308644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.308644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.308644 (E_RNA) where: Base-Base interactions energy: -457.931 where: short stacking energy: -208.975 Base-Backbone interact. energy: -0.571 local terms energy: -252.806430 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -651.817458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.817458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.817458 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -180.722 Base-Backbone interact. energy: -1.473 local terms energy: -211.642880 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -59.645 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -637.592167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.592167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.592167 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -161.258 Base-Backbone interact. energy: -1.825 local terms energy: -227.420789 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -512.524792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524792 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.387 local terms energy: -203.921819 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -451.574785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.574785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.574785 (E_RNA) where: Base-Base interactions energy: -288.354 where: short stacking energy: -113.763 Base-Backbone interact. energy: -1.652 local terms energy: -161.568975 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -23.708 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -319.005127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.005127 (E_RNA) where: Base-Base interactions energy: -169.668 where: short stacking energy: -85.931 Base-Backbone interact. energy: 0.033 local terms energy: -149.370276 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -217.390446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.390446 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.674 local terms energy: -143.323836 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -27.608 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -185.076680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.076680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.076680 (E_RNA) where: Base-Base interactions energy: -70.670 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.567 local terms energy: -113.840212 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: 1.114 tors. eta vs tors. theta energy: 4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -195.517120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517120 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -59.863 Base-Backbone interact. energy: -1.777 local terms energy: -125.827272 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -733.959523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.959523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.959523 (E_RNA) where: Base-Base interactions energy: -484.409 where: short stacking energy: -215.330 Base-Backbone interact. energy: 0.326 local terms energy: -249.876556 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -713.073453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.073453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.073453 (E_RNA) where: Base-Base interactions energy: -454.761 where: short stacking energy: -203.994 Base-Backbone interact. energy: -2.095 local terms energy: -256.217540 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -77.389 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -654.135549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.135549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.135549 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.568 local terms energy: -219.631163 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -60.450 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -618.414468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.414468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414468 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.656 local terms energy: -197.178001 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -46.828 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -495.754531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.754531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754531 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.541 local terms energy: -197.047642 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -433.887735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.887735 (E_RNA) where: Base-Base interactions energy: -248.015 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.720 local terms energy: -185.152418 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -24.769 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -291.416971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.416971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.416971 (E_RNA) where: Base-Base interactions energy: -147.438 where: short stacking energy: -85.702 Base-Backbone interact. energy: -1.468 local terms energy: -142.510951 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -214.859189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.859189 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -61.314 Base-Backbone interact. energy: -1.022 local terms energy: -137.558518 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -7.193 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -187.594221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.594221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.594221 (E_RNA) where: Base-Base interactions energy: -55.381 where: short stacking energy: -35.938 Base-Backbone interact. energy: 1.499 local terms energy: -133.712000 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: 10.683 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -190.030357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.030357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.030357 (E_RNA) where: Base-Base interactions energy: -64.754 where: short stacking energy: -58.487 Base-Backbone interact. energy: 0.145 local terms energy: -125.421044 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: 6.427 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -733.774189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.774189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.774189 (E_RNA) where: Base-Base interactions energy: -473.457 where: short stacking energy: -219.085 Base-Backbone interact. energy: -1.406 local terms energy: -258.910862 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -689.210192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.210192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.210192 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -197.681 Base-Backbone interact. energy: -1.466 local terms energy: -257.445475 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -648.448505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.448505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.448505 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -181.217 Base-Backbone interact. energy: -2.312 local terms energy: -223.443830 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -66.776 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -635.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.143249 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -180.297 Base-Backbone interact. energy: -1.636 local terms energy: -215.887275 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -476.318322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.318322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.318322 (E_RNA) where: Base-Base interactions energy: -292.493 where: short stacking energy: -146.745 Base-Backbone interact. energy: -1.166 local terms energy: -182.659445 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -470.966160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.966160 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.248 local terms energy: -165.443825 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -324.896998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.896998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.896998 (E_RNA) where: Base-Base interactions energy: -169.730 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.574 local terms energy: -154.593229 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -8.846 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -225.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.593338 (E_RNA) where: Base-Base interactions energy: -78.599 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.968 local terms energy: -146.026592 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -3.365 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: 334 Temperature: 1.300000 Total energy: -219.216657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.216657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.216657 (E_RNA) where: Base-Base interactions energy: -74.243 where: short stacking energy: -57.593 Base-Backbone interact. energy: 0.545 local terms energy: -145.518237 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: 0.674 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -187.497172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.497172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.497172 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.714 local terms energy: -121.817491 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -728.949039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.949039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.949039 (E_RNA) where: Base-Base interactions energy: -484.001 where: short stacking energy: -227.439 Base-Backbone interact. energy: -0.551 local terms energy: -244.396675 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -78.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -677.990344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.990344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.990344 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.577 local terms energy: -232.572160 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -670.772950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.772950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.772950 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -200.840 Base-Backbone interact. energy: -0.470 local terms energy: -226.162630 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -65.067 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: 335 Temperature: 1.050000 Total energy: -644.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668111 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -176.213 Base-Backbone interact. energy: -1.844 local terms energy: -206.378770 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -484.046410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046410 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -136.201 Base-Backbone interact. energy: -1.472 local terms energy: -201.923640 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -332.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.391849 (E_RNA) where: Base-Base interactions energy: -174.475 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.993 local terms energy: -156.924717 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -7.803 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -473.971010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971010 (E_RNA) where: Base-Base interactions energy: -287.615 where: short stacking energy: -118.775 Base-Backbone interact. energy: -2.137 local terms energy: -184.219284 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -26.753 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -235.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.990807 (E_RNA) where: Base-Base interactions energy: -85.508 where: short stacking energy: -65.158 Base-Backbone interact. energy: 1.702 local terms energy: -152.185040 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -209.652685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.652685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.652685 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -46.575 Base-Backbone interact. energy: -1.056 local terms energy: -132.858737 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -180.318139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.318139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.318139 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -46.957 Base-Backbone interact. energy: -1.228 local terms energy: -124.973537 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.039 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -732.969134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.969134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.969134 (E_RNA) where: Base-Base interactions energy: -474.616 where: short stacking energy: -232.510 Base-Backbone interact. energy: -0.740 local terms energy: -257.612823 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -74.720 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -680.425791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.425791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.425791 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -193.224 Base-Backbone interact. energy: -0.177 local terms energy: -238.677898 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -56.751 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -669.985399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.985399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.985399 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.496 local terms energy: -241.098685 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -63.069 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -626.128183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.128183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.128183 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -159.674 Base-Backbone interact. energy: -1.852 local terms energy: -219.528638 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -53.502 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -485.364359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.364359 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -142.652 Base-Backbone interact. energy: -2.316 local terms energy: -183.649520 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -324.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980335 (E_RNA) where: Base-Base interactions energy: -169.819 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.625 local terms energy: -154.536629 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -461.724353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.724353 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -106.793 Base-Backbone interact. energy: -1.659 local terms energy: -173.759854 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -265.997650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.997650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.997650 (E_RNA) where: Base-Base interactions energy: -114.042 where: short stacking energy: -70.127 Base-Backbone interact. energy: -1.545 local terms energy: -150.411088 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -24.966 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -184.329826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.329826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.329826 (E_RNA) where: Base-Base interactions energy: -61.004 where: short stacking energy: -39.468 Base-Backbone interact. energy: -1.472 local terms energy: -121.853462 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: 11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -202.444644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444644 (E_RNA) where: Base-Base interactions energy: -82.218 where: short stacking energy: -69.584 Base-Backbone interact. energy: -0.427 local terms energy: -119.799598 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -718.608433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.608433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.608433 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -212.093 Base-Backbone interact. energy: -1.191 local terms energy: -250.462448 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -74.827 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -688.355888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.355888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.355888 (E_RNA) where: Base-Base interactions energy: -452.516 where: short stacking energy: -185.130 Base-Backbone interact. energy: 0.234 local terms energy: -236.073137 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -650.947465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.947465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.947465 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -180.358 Base-Backbone interact. energy: -1.590 local terms energy: -240.115713 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -63.940 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: 337 Temperature: 1.050000 Total energy: -644.901647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.901647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.901647 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -191.607 Base-Backbone interact. energy: -2.893 local terms energy: -219.302855 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -503.287750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.287750 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.939 local terms energy: -188.992522 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -411.830180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.830180 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -112.267 Base-Backbone interact. energy: -2.041 local terms energy: -176.241673 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -27.242 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -333.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.465515 (E_RNA) where: Base-Base interactions energy: -168.455 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.708 local terms energy: -164.303327 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -282.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.662328 (E_RNA) where: Base-Base interactions energy: -135.650 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.902 local terms energy: -146.109718 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -198.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.055351 (E_RNA) where: Base-Base interactions energy: -70.609 where: short stacking energy: -56.167 Base-Backbone interact. energy: 0.284 local terms energy: -127.730563 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: 3.990 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -197.382152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382152 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.794 local terms energy: -127.060819 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: 1.991 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -732.156489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.156489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.156489 (E_RNA) where: Base-Base interactions energy: -492.456 where: short stacking energy: -222.725 Base-Backbone interact. energy: 0.879 local terms energy: -240.579476 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -69.302 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -709.660075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.660075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.660075 (E_RNA) where: Base-Base interactions energy: -465.137 where: short stacking energy: -209.661 Base-Backbone interact. energy: -2.285 local terms energy: -242.238470 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -644.372985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.372985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.372985 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -181.448 Base-Backbone interact. energy: -2.416 local terms energy: -218.473089 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -60.051 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -632.496657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.496657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.496657 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -161.178 Base-Backbone interact. energy: -2.217 local terms energy: -213.177099 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -55.502 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -489.997854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.997854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.997854 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -137.134 Base-Backbone interact. energy: -1.393 local terms energy: -186.721104 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -395.342557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342557 (E_RNA) where: Base-Base interactions energy: -233.351 where: short stacking energy: -111.808 Base-Backbone interact. energy: 1.778 local terms energy: -163.769885 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -307.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.745219 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -84.096 Base-Backbone interact. energy: 0.915 local terms energy: -150.159165 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -9.377 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -307.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.111748 (E_RNA) where: Base-Base interactions energy: -150.011 where: short stacking energy: -81.882 Base-Backbone interact. energy: -1.730 local terms energy: -155.370890 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -200.097997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.097997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.097997 (E_RNA) where: Base-Base interactions energy: -85.308 where: short stacking energy: -60.870 Base-Backbone interact. energy: 1.506 local terms energy: -116.296579 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -1.435 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -187.903541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.903541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.903541 (E_RNA) where: Base-Base interactions energy: -66.389 where: short stacking energy: -47.306 Base-Backbone interact. energy: 0.892 local terms energy: -122.407060 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.333 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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -734.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.702952 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -221.670 Base-Backbone interact. energy: -0.981 local terms energy: -241.230883 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -707.086803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.086803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.086803 (E_RNA) where: Base-Base interactions energy: -469.850 where: short stacking energy: -209.933 Base-Backbone interact. energy: -1.174 local terms energy: -236.062259 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -65.032 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -630.056306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.056306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.056306 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -172.564 Base-Backbone interact. energy: -1.911 local terms energy: -211.617422 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -628.637134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.637134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.637134 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -183.162 Base-Backbone interact. energy: 2.456 local terms energy: -211.315495 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -59.418 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -511.227821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.227821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.227821 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -150.016 Base-Backbone interact. energy: -1.662 local terms energy: -203.200284 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -40.490 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -432.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.664711 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -123.063 Base-Backbone interact. energy: -1.599 local terms energy: -178.637492 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -19.409 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -327.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.670993 (E_RNA) where: Base-Base interactions energy: -169.644 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.300 local terms energy: -157.726136 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -322.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.931432 (E_RNA) where: Base-Base interactions energy: -166.835 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.469 local terms energy: -155.627414 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -185.024618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.024618 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -47.176 Base-Backbone interact. energy: 1.069 local terms energy: -121.210880 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -28.075 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -195.682030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.682030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682030 (E_RNA) where: Base-Base interactions energy: -68.929 where: short stacking energy: -43.780 Base-Backbone interact. energy: -1.249 local terms energy: -125.504405 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -16.102 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -712.400496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.400496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.400496 (E_RNA) where: Base-Base interactions energy: -468.712 where: short stacking energy: -209.606 Base-Backbone interact. energy: -0.777 local terms energy: -242.911602 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -708.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.257480 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.965 local terms energy: -228.596176 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -65.469 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -619.992448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.992448 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -161.938 Base-Backbone interact. energy: -1.478 local terms energy: -209.956527 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -612.431945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.431945 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -179.842 Base-Backbone interact. energy: 0.234 local terms energy: -200.366911 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -48.161 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -439.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.352350 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -134.091 Base-Backbone interact. energy: 2.263 local terms energy: -194.921497 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -443.113555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.113555 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.874 local terms energy: -182.712024 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -19.453 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -319.582467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582467 (E_RNA) where: Base-Base interactions energy: -158.986 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.334 local terms energy: -160.262279 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -311.212532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.212532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.212532 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -76.095 Base-Backbone interact. energy: -2.420 local terms energy: -148.365009 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -203.327276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.327276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.327276 (E_RNA) where: Base-Base interactions energy: -73.141 where: short stacking energy: -59.384 Base-Backbone interact. energy: 1.068 local terms energy: -131.254504 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: 4.712 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -186.021573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.021573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.021573 (E_RNA) where: Base-Base interactions energy: -58.744 where: short stacking energy: -49.245 Base-Backbone interact. energy: 3.995 local terms energy: -131.273005 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: 7.162 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -716.296377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.296377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.296377 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.701 local terms energy: -241.517587 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -70.807 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -714.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.298783 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.145 local terms energy: -244.929739 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -70.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -651.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.329805 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -180.262 Base-Backbone interact. energy: -1.669 local terms energy: -227.149742 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -638.021235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.021235 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -188.311 Base-Backbone interact. energy: -1.042 local terms energy: -215.412524 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -456.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075248 (E_RNA) where: Base-Base interactions energy: -278.278 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.261 local terms energy: -178.058247 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -440.736086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.736086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736086 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -119.784 Base-Backbone interact. energy: 1.436 local terms energy: -173.092700 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -24.171 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: 341 Temperature: 1.200000 Total energy: -364.489172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.489172 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -111.427 Base-Backbone interact. energy: 4.428 local terms energy: -156.506833 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -20.400 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -292.297385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297385 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -89.244 Base-Backbone interact. energy: -2.183 local terms energy: -136.383707 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.364 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -186.265302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.265302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.265302 (E_RNA) where: Base-Base interactions energy: -61.922 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.246 local terms energy: -124.097471 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: 13.629 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -214.772505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772505 (E_RNA) where: Base-Base interactions energy: -92.127 where: short stacking energy: -55.131 Base-Backbone interact. energy: 3.359 local terms energy: -126.004775 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -726.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.557417 (E_RNA) where: Base-Base interactions energy: -465.246 where: short stacking energy: -226.672 Base-Backbone interact. energy: 0.725 local terms energy: -262.036124 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -72.809 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -709.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.239789 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -214.305 Base-Backbone interact. energy: -1.039 local terms energy: -242.480325 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -68.713 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -665.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.049576 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -182.169 Base-Backbone interact. energy: -0.077 local terms energy: -225.017490 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -60.428 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -632.155152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.155152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.155152 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.556 local terms energy: -200.854912 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -53.548 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -510.482884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482884 (E_RNA) where: Base-Base interactions energy: -308.495 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.532 local terms energy: -201.455776 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -34.766 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -463.696424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.696424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696424 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -122.088 Base-Backbone interact. energy: 0.006 local terms energy: -182.021397 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -27.835 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -338.896381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.896381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896381 (E_RNA) where: Base-Base interactions energy: -156.979 where: short stacking energy: -90.053 Base-Backbone interact. energy: 3.492 local terms energy: -185.409156 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -343.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.817050 (E_RNA) where: Base-Base interactions energy: -181.400 where: short stacking energy: -85.173 Base-Backbone interact. energy: 0.511 local terms energy: -162.927678 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -189.318171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.318171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.318171 (E_RNA) where: Base-Base interactions energy: -62.602 where: short stacking energy: -45.785 Base-Backbone interact. energy: -1.207 local terms energy: -125.509223 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: 13.459 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -185.305126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305126 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -44.494 Base-Backbone interact. energy: 1.288 local terms energy: -128.648549 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: 10.136 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -715.554264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.554264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.554264 (E_RNA) where: Base-Base interactions energy: -475.868 where: short stacking energy: -223.206 Base-Backbone interact. energy: -0.146 local terms energy: -239.539808 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -701.656989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.656989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.656989 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -215.824 Base-Backbone interact. energy: -1.126 local terms energy: -248.440570 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -64.578 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -660.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.564228 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -190.506 Base-Backbone interact. energy: -0.817 local terms energy: -218.145221 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -648.385599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.385599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.385599 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -187.634 Base-Backbone interact. energy: -0.488 local terms energy: -207.379290 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.374 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -508.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791978 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -129.272 Base-Backbone interact. energy: 0.604 local terms energy: -172.862442 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.789 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -473.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.243907 (E_RNA) where: Base-Base interactions energy: -289.760 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.335 local terms energy: -183.149163 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -342.921162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921162 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -90.879 Base-Backbone interact. energy: -1.124 local terms energy: -158.979110 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -340.910722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.910722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.910722 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.566 local terms energy: -145.553619 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -187.204255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.204255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.204255 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.275 local terms energy: -138.790858 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -191.181217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.181217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.181217 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -56.323 Base-Backbone interact. energy: 0.016 local terms energy: -112.418812 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -722.290589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.290589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.290589 (E_RNA) where: Base-Base interactions energy: -470.050 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.785 local terms energy: -251.455090 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -727.182695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.182695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.182695 (E_RNA) where: Base-Base interactions energy: -483.251 where: short stacking energy: -217.392 Base-Backbone interact. energy: -1.234 local terms energy: -242.698040 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -74.685 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -674.862345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.862345 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.138 local terms energy: -229.297930 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -67.292 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -628.020941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.020941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.020941 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -164.951 Base-Backbone interact. energy: -1.422 local terms energy: -218.006941 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -470.535860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.535860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535860 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.204 local terms energy: -193.898732 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -460.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.477730 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.707 local terms energy: -191.771783 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -41.514 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -329.426308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.426308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.426308 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.326 local terms energy: -154.274128 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -325.940724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.940724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.940724 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.781 local terms energy: -167.030573 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -186.901583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901583 (E_RNA) where: Base-Base interactions energy: -77.204 where: short stacking energy: -44.560 Base-Backbone interact. energy: -2.126 local terms energy: -107.571961 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: 5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -185.944569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.944569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944569 (E_RNA) where: Base-Base interactions energy: -56.435 where: short stacking energy: -31.754 Base-Backbone interact. energy: 1.662 local terms energy: -131.171977 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: 6.588 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -722.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.410264 (E_RNA) where: Base-Base interactions energy: -471.890 where: short stacking energy: -219.246 Base-Backbone interact. energy: -1.314 local terms energy: -249.205950 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -70.566 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -701.398892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.398892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.398892 (E_RNA) where: Base-Base interactions energy: -462.022 where: short stacking energy: -208.464 Base-Backbone interact. energy: -0.237 local terms energy: -239.139320 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -66.765 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: 345 Temperature: 1.000000 Total energy: -666.589035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.589035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.589035 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -188.209 Base-Backbone interact. energy: -2.095 local terms energy: -217.712011 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -634.264739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.264739 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.151 local terms energy: -215.238486 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -56.370 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -478.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350066 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.281 local terms energy: -205.792299 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -510.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.674554 (E_RNA) where: Base-Base interactions energy: -314.859 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.129 local terms energy: -195.685964 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -323.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.749879 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -95.399 Base-Backbone interact. energy: 2.810 local terms energy: -151.933411 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -311.276754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.276754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276754 (E_RNA) where: Base-Base interactions energy: -140.984 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.259 local terms energy: -170.033916 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -201.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.459081 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -44.758 Base-Backbone interact. energy: -0.869 local terms energy: -125.205049 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -199.566176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.566176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.566176 (E_RNA) where: Base-Base interactions energy: -57.813 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.514 local terms energy: -141.238627 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -1.983 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -706.985959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.985959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.985959 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -189.122 Base-Backbone interact. energy: -2.555 local terms energy: -236.758343 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -60.934 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -718.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.367409 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -210.169 Base-Backbone interact. energy: -0.913 local terms energy: -243.774842 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -70.051 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -662.508519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.508519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.508519 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.316 local terms energy: -219.292089 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -55.689 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -631.829930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.829930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.829930 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -187.630 Base-Backbone interact. energy: -1.023 local terms energy: -210.729547 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -546.494143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494143 (E_RNA) where: Base-Base interactions energy: -319.994 where: short stacking energy: -167.636 Base-Backbone interact. energy: -1.192 local terms energy: -225.308211 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -436.991089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.991089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.991089 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -118.396 Base-Backbone interact. energy: -1.613 local terms energy: -180.367909 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -31.035 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -313.161456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.161456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.161456 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -92.204 Base-Backbone interact. energy: -1.181 local terms energy: -163.106219 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -299.653289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.653289 (E_RNA) where: Base-Base interactions energy: -148.287 where: short stacking energy: -78.507 Base-Backbone interact. energy: 0.388 local terms energy: -151.754168 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -6.955 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -222.747619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.747619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747619 (E_RNA) where: Base-Base interactions energy: -85.217 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.469 local terms energy: -137.062124 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -180.118570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.118570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.118570 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.916 local terms energy: -117.674621 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: 8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -733.792762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.792762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.792762 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -217.867 Base-Backbone interact. energy: -0.350 local terms energy: -258.514997 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -723.358832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.358832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.358832 (E_RNA) where: Base-Base interactions energy: -473.019 where: short stacking energy: -217.158 Base-Backbone interact. energy: -1.252 local terms energy: -249.087652 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -665.499081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.499081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.499081 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -195.045 Base-Backbone interact. energy: -0.883 local terms energy: -211.936293 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -637.978865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.978865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978865 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.708 local terms energy: -206.483477 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -60.394 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.232366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232366 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.259 local terms energy: -220.672434 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -415.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.605909 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -96.214 Base-Backbone interact. energy: -1.805 local terms energy: -163.998756 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -17.294 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -305.311162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.311162 (E_RNA) where: Base-Base interactions energy: -145.056 where: short stacking energy: -85.618 Base-Backbone interact. energy: 0.105 local terms energy: -160.359947 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -289.500869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.500869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500869 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -71.694 Base-Backbone interact. energy: -1.948 local terms energy: -150.711891 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -16.446 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -215.641275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.641275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641275 (E_RNA) where: Base-Base interactions energy: -77.293 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.733 local terms energy: -137.614554 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -20.706 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -190.598341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598341 (E_RNA) where: Base-Base interactions energy: -71.978 where: short stacking energy: -60.979 Base-Backbone interact. energy: 3.264 local terms energy: -121.884022 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: 2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -739.342321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.342321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.342321 (E_RNA) where: Base-Base interactions energy: -497.332 where: short stacking energy: -200.210 Base-Backbone interact. energy: -1.574 local terms energy: -240.436208 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -705.600898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.600898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.600898 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -221.664 Base-Backbone interact. energy: -0.698 local terms energy: -234.477614 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -685.777051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.777051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.777051 (E_RNA) where: Base-Base interactions energy: -465.388 where: short stacking energy: -196.334 Base-Backbone interact. energy: 0.015 local terms energy: -220.404298 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -635.183998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.183998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.183998 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -167.226 Base-Backbone interact. energy: -2.855 local terms energy: -223.989410 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -55.469 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -569.382439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382439 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.209 local terms energy: -215.037863 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -52.189 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -421.491199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.491199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.491199 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -125.246 Base-Backbone interact. energy: -1.510 local terms energy: -161.772876 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -24.634 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -317.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.201454 (E_RNA) where: Base-Base interactions energy: -157.642 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.527 local terms energy: -159.032807 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -24.151 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -290.675030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.675030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.675030 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.209 local terms energy: -137.000792 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -6.303 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -186.488408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.488408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.488408 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -50.292 Base-Backbone interact. energy: -0.747 local terms energy: -129.785985 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -25.471 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -184.292446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.292446 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -47.821 Base-Backbone interact. energy: -0.891 local terms energy: -112.555633 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: 13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -724.406613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.406613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.406613 (E_RNA) where: Base-Base interactions energy: -486.736 where: short stacking energy: -215.707 Base-Backbone interact. energy: -1.073 local terms energy: -236.597295 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -72.839 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -707.359617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.359617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.359617 (E_RNA) where: Base-Base interactions energy: -465.403 where: short stacking energy: -192.702 Base-Backbone interact. energy: -1.207 local terms energy: -240.749465 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -70.675 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: 349 Temperature: 1.000000 Total energy: -692.708437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.708437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.708437 (E_RNA) where: Base-Base interactions energy: -469.311 where: short stacking energy: -199.676 Base-Backbone interact. energy: -0.634 local terms energy: -222.762882 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -57.636 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -640.994551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.994551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.994551 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.378 local terms energy: -209.614471 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -61.516 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -574.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243767 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.783 local terms energy: -201.329367 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -407.026996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.026996 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -102.875 Base-Backbone interact. energy: 0.580 local terms energy: -169.468889 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -25.340 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -335.690209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.690209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.690209 (E_RNA) where: Base-Base interactions energy: -162.751 where: short stacking energy: -106.226 Base-Backbone interact. energy: 0.488 local terms energy: -173.427495 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -23.785 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -307.022297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.022297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.022297 (E_RNA) where: Base-Base interactions energy: -143.558 where: short stacking energy: -86.085 Base-Backbone interact. energy: 0.566 local terms energy: -164.030204 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.711 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -197.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.724630 (E_RNA) where: Base-Base interactions energy: -77.298 where: short stacking energy: -62.818 Base-Backbone interact. energy: 1.187 local terms energy: -121.613755 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -191.440915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.440915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.440915 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -67.489 Base-Backbone interact. energy: 1.121 local terms energy: -125.373262 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -737.472470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.472470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.472470 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -202.764 Base-Backbone interact. energy: -1.310 local terms energy: -236.283012 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -70.826 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -722.465856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.465856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.465856 (E_RNA) where: Base-Base interactions energy: -476.374 where: short stacking energy: -198.725 Base-Backbone interact. energy: -2.338 local terms energy: -243.754024 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -699.171815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.171815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.171815 (E_RNA) where: Base-Base interactions energy: -468.759 where: short stacking energy: -191.266 Base-Backbone interact. energy: -0.377 local terms energy: -230.035514 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -629.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.339018 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -185.619 Base-Backbone interact. energy: -1.281 local terms energy: -221.715847 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -63.409 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -555.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749045 (E_RNA) where: Base-Base interactions energy: -367.773 where: short stacking energy: -157.457 Base-Backbone interact. energy: -1.091 local terms energy: -186.885271 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -465.235996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.235996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235996 (E_RNA) where: Base-Base interactions energy: -286.857 where: short stacking energy: -121.533 Base-Backbone interact. energy: 0.019 local terms energy: -178.398635 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -319.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790764 (E_RNA) where: Base-Base interactions energy: -168.247 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.977 local terms energy: -150.566912 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -323.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.120771 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -93.450 Base-Backbone interact. energy: 4.981 local terms energy: -168.899220 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.350 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -197.144174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.144174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.144174 (E_RNA) where: Base-Base interactions energy: -65.159 where: short stacking energy: -63.814 Base-Backbone interact. energy: -2.608 local terms energy: -129.377250 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -190.016207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.016207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016207 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.491 local terms energy: -124.590367 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -734.619652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.619652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.619652 (E_RNA) where: Base-Base interactions energy: -485.071 where: short stacking energy: -219.122 Base-Backbone interact. energy: -0.260 local terms energy: -249.289191 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -707.940138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.940138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.940138 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -203.773 Base-Backbone interact. energy: 0.283 local terms energy: -234.322578 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -63.097 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: 351 Temperature: 1.000000 Total energy: -652.785689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.785689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.785689 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -189.944 Base-Backbone interact. energy: -2.217 local terms energy: -211.778988 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -59.936 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -616.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.630568 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -168.773 Base-Backbone interact. energy: 0.836 local terms energy: -226.101578 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -55.251 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: 351 Temperature: 1.100000 Total energy: -570.896828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896828 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.899 local terms energy: -218.280009 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -438.856692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.856692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.856692 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -115.055 Base-Backbone interact. energy: -2.581 local terms energy: -178.192693 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -335.833979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.833979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833979 (E_RNA) where: Base-Base interactions energy: -173.524 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.728 local terms energy: -161.582388 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -216.476787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.476787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.476787 (E_RNA) where: Base-Base interactions energy: -79.073 where: short stacking energy: -73.529 Base-Backbone interact. energy: 2.717 local terms energy: -140.120614 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -299.612129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.612129 (E_RNA) where: Base-Base interactions energy: -159.678 where: short stacking energy: -74.885 Base-Backbone interact. energy: 0.067 local terms energy: -140.001380 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -180.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.366791 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -43.817 Base-Backbone interact. energy: 1.406 local terms energy: -113.949205 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: 12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -735.053273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.053273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.053273 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -196.609 Base-Backbone interact. energy: -0.864 local terms energy: -245.577354 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -64.578 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -716.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.802380 (E_RNA) where: Base-Base interactions energy: -462.126 where: short stacking energy: -210.160 Base-Backbone interact. energy: -0.148 local terms energy: -254.528239 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -665.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.067292 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -186.561 Base-Backbone interact. energy: -0.902 local terms energy: -226.717022 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -635.546781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.546781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.546781 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.753 local terms energy: -209.398929 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -567.321319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321319 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -158.814 Base-Backbone interact. energy: -2.440 local terms energy: -199.726234 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -30.695 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -451.859797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.859797 (E_RNA) where: Base-Base interactions energy: -266.095 where: short stacking energy: -119.522 Base-Backbone interact. energy: 0.780 local terms energy: -186.545555 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -324.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.927353 (E_RNA) where: Base-Base interactions energy: -160.829 where: short stacking energy: -96.205 Base-Backbone interact. energy: -1.065 local terms energy: -163.033603 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -19.955 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -239.937391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937391 (E_RNA) where: Base-Base interactions energy: -109.404 where: short stacking energy: -75.287 Base-Backbone interact. energy: 1.975 local terms energy: -132.508441 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -29.409 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -289.875539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.875539 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -71.259 Base-Backbone interact. energy: 0.176 local terms energy: -159.701583 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -7.767 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -190.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.896968 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.337 local terms energy: -140.974555 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -744.730213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.730213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.730213 (E_RNA) where: Base-Base interactions energy: -503.567 where: short stacking energy: -209.015 Base-Backbone interact. energy: -2.433 local terms energy: -238.729348 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -701.403829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.403829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.403829 (E_RNA) where: Base-Base interactions energy: -461.511 where: short stacking energy: -212.570 Base-Backbone interact. energy: -4.071 local terms energy: -235.822157 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -63.322 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -664.082935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.082935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.082935 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -179.714 Base-Backbone interact. energy: -2.814 local terms energy: -234.102403 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -653.129370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.129370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.129370 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -188.005 Base-Backbone interact. energy: -0.816 local terms energy: -223.284793 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -60.610 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -599.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047316 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -181.129 Base-Backbone interact. energy: -0.679 local terms energy: -211.467884 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -57.387 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -435.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.786354 (E_RNA) where: Base-Base interactions energy: -246.904 where: short stacking energy: -110.763 Base-Backbone interact. energy: 1.266 local terms energy: -190.148414 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -318.703798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.703798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.703798 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.077 local terms energy: -163.150320 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -27.137 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -260.440590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.440590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.440590 (E_RNA) where: Base-Base interactions energy: -126.602 where: short stacking energy: -73.897 Base-Backbone interact. energy: 1.028 local terms energy: -134.866687 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -276.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.646230 (E_RNA) where: Base-Base interactions energy: -133.637 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.276 local terms energy: -142.733485 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -187.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.327792 (E_RNA) where: Base-Base interactions energy: -55.917 where: short stacking energy: -45.114 Base-Backbone interact. energy: -1.226 local terms energy: -130.184119 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -744.127781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.127781 (E_RNA) where: Base-Base interactions energy: -510.963 where: short stacking energy: -215.018 Base-Backbone interact. energy: 0.982 local terms energy: -234.147548 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -63.380 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -713.883369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.883369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.883369 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -216.546 Base-Backbone interact. energy: -0.185 local terms energy: -232.416261 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -670.711565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.711565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.711565 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -202.110 Base-Backbone interact. energy: -0.556 local terms energy: -219.810505 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -649.121079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.121079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.121079 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -171.766 Base-Backbone interact. energy: -1.530 local terms energy: -221.349839 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -594.997207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997207 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -177.058 Base-Backbone interact. energy: -1.217 local terms energy: -221.815382 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -60.993 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -423.250516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250516 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -109.179 Base-Backbone interact. energy: -2.340 local terms energy: -162.231607 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -302.974104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974104 (E_RNA) where: Base-Base interactions energy: -132.025 where: short stacking energy: -78.188 Base-Backbone interact. energy: -1.411 local terms energy: -169.538272 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -257.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.156544 (E_RNA) where: Base-Base interactions energy: -104.970 where: short stacking energy: -70.320 Base-Backbone interact. energy: -1.249 local terms energy: -150.937243 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -29.444 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -205.178334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.178334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.178334 (E_RNA) where: Base-Base interactions energy: -86.695 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.808 local terms energy: -117.675331 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 2.217 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: 354 Temperature: 1.350000 Total energy: -253.193259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193259 (E_RNA) where: Base-Base interactions energy: -114.253 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.723 local terms energy: -138.217043 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -735.353855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.353855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.353855 (E_RNA) where: Base-Base interactions energy: -485.827 where: short stacking energy: -214.504 Base-Backbone interact. energy: -1.001 local terms energy: -248.525446 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -728.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.229555 (E_RNA) where: Base-Base interactions energy: -477.656 where: short stacking energy: -198.656 Base-Backbone interact. energy: -1.068 local terms energy: -249.506195 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -75.486 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -673.945418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.945418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.945418 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -197.470 Base-Backbone interact. energy: -1.739 local terms energy: -241.301032 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -68.582 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -610.999754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.999754 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -169.271 Base-Backbone interact. energy: -1.784 local terms energy: -203.732999 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -562.925379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925379 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.656 local terms energy: -190.254022 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -433.111845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.111845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.111845 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.978 local terms energy: -170.972344 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -29.320 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: 355 Temperature: 1.200000 Total energy: -319.117468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117468 (E_RNA) where: Base-Base interactions energy: -158.741 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.455 local terms energy: -159.921518 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -220.008141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.008141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.008141 (E_RNA) where: Base-Base interactions energy: -81.279 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.607 local terms energy: -138.122309 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -237.671459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.671459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.671459 (E_RNA) where: Base-Base interactions energy: -97.316 where: short stacking energy: -59.906 Base-Backbone interact. energy: -1.615 local terms energy: -138.740269 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -194.550279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.550279 (E_RNA) where: Base-Base interactions energy: -75.492 where: short stacking energy: -47.054 Base-Backbone interact. energy: -1.789 local terms energy: -117.269498 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: 11.454 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -737.259544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.259544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.259544 (E_RNA) where: Base-Base interactions energy: -499.404 where: short stacking energy: -205.777 Base-Backbone interact. energy: -2.296 local terms energy: -235.559926 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -63.127 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -724.361159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.361159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.361159 (E_RNA) where: Base-Base interactions energy: -482.889 where: short stacking energy: -224.440 Base-Backbone interact. energy: 0.268 local terms energy: -241.740329 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -682.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.129950 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -201.452 Base-Backbone interact. energy: -1.197 local terms energy: -241.509780 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -60.170 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -631.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.471095 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -176.807 Base-Backbone interact. energy: -0.144 local terms energy: -207.217450 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -577.491570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491570 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -181.184 Base-Backbone interact. energy: 0.780 local terms energy: -205.485657 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -452.090957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.090957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090957 (E_RNA) where: Base-Base interactions energy: -270.757 where: short stacking energy: -136.449 Base-Backbone interact. energy: 0.207 local terms energy: -181.540824 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -316.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029433 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -94.444 Base-Backbone interact. energy: 2.723 local terms energy: -168.692479 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -208.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.916862 (E_RNA) where: Base-Base interactions energy: -69.723 where: short stacking energy: -59.137 Base-Backbone interact. energy: -1.328 local terms energy: -137.866348 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -5.307 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -221.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.869061 (E_RNA) where: Base-Base interactions energy: -96.996 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.441 local terms energy: -124.432643 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: 3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -187.905996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.905996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905996 (E_RNA) where: Base-Base interactions energy: -54.702 where: short stacking energy: -25.852 Base-Backbone interact. energy: 1.657 local terms energy: -134.860398 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -743.687606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.687606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.687606 (E_RNA) where: Base-Base interactions energy: -511.308 where: short stacking energy: -202.773 Base-Backbone interact. energy: -1.906 local terms energy: -230.474042 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -724.435823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.435823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.435823 (E_RNA) where: Base-Base interactions energy: -464.330 where: short stacking energy: -215.675 Base-Backbone interact. energy: -0.914 local terms energy: -259.192199 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -677.009001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.009001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.009001 (E_RNA) where: Base-Base interactions energy: -447.330 where: short stacking energy: -192.911 Base-Backbone interact. energy: -1.505 local terms energy: -228.174663 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -63.311 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -638.210252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.210252 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -171.364 Base-Backbone interact. energy: -1.150 local terms energy: -223.790208 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.249991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249991 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -178.099 Base-Backbone interact. energy: -1.116 local terms energy: -199.673802 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -461.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.062467 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -133.196 Base-Backbone interact. energy: 0.734 local terms energy: -189.132036 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -28.084 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: 357 Temperature: 1.200000 Total energy: -257.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582528 (E_RNA) where: Base-Base interactions energy: -110.538 where: short stacking energy: -73.017 Base-Backbone interact. energy: -2.006 local terms energy: -145.038148 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -204.025378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.025378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.025378 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.314 local terms energy: -127.736437 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -185.821594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.821594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.821594 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -39.998 Base-Backbone interact. energy: 1.038 local terms energy: -141.221072 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: 4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -174.938211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.938211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.938211 (E_RNA) where: Base-Base interactions energy: -58.687 where: short stacking energy: -54.805 Base-Backbone interact. energy: 3.423 local terms energy: -119.673745 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 0.564 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -742.517810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.517810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.517810 (E_RNA) where: Base-Base interactions energy: -503.857 where: short stacking energy: -210.568 Base-Backbone interact. energy: -0.461 local terms energy: -238.200197 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -66.108 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -722.882048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.882048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.882048 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -224.827 Base-Backbone interact. energy: -0.654 local terms energy: -255.104960 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -76.293 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -683.164462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.164462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.164462 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.771 local terms energy: -218.476464 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -648.013758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.013758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.013758 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -170.773 Base-Backbone interact. energy: -1.002 local terms energy: -214.791948 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -561.524312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524312 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.115 local terms energy: -199.698962 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -41.955 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -453.181441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.181441 (E_RNA) where: Base-Base interactions energy: -278.563 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.907 local terms energy: -173.711008 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -229.618786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.618786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.618786 (E_RNA) where: Base-Base interactions energy: -84.622 where: short stacking energy: -68.773 Base-Backbone interact. energy: 0.769 local terms energy: -145.766297 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -24.917 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -256.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.412312 (E_RNA) where: Base-Base interactions energy: -124.145 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.802 local terms energy: -131.465459 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -9.775 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -219.486486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.486486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.486486 (E_RNA) where: Base-Base interactions energy: -90.288 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.565 local terms energy: -128.633106 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -171.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.139788 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.898 local terms energy: -103.978438 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -734.595442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.595442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.595442 (E_RNA) where: Base-Base interactions energy: -501.605 where: short stacking energy: -196.181 Base-Backbone interact. energy: 0.856 local terms energy: -233.846189 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -690.614065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.614065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.614065 (E_RNA) where: Base-Base interactions energy: -462.092 where: short stacking energy: -200.455 Base-Backbone interact. energy: -0.848 local terms energy: -227.674178 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -59.966 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -677.252906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.252906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.252906 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -212.988 Base-Backbone interact. energy: -1.403 local terms energy: -242.613829 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -68.740 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: 359 Temperature: 1.050000 Total energy: -659.998274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.998274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.998274 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -196.397 Base-Backbone interact. energy: 0.188 local terms energy: -229.914308 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -62.396 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -514.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279738 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.725 local terms energy: -205.377484 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -42.903 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -464.320327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.320327 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.754 local terms energy: -177.394479 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -26.637 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -278.671706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.671706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.671706 (E_RNA) where: Base-Base interactions energy: -127.490 where: short stacking energy: -74.767 Base-Backbone interact. energy: 0.004 local terms energy: -151.185927 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -234.930331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.930331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.930331 (E_RNA) where: Base-Base interactions energy: -92.299 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.209 local terms energy: -142.421539 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -12.540 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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -268.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.734674 (E_RNA) where: Base-Base interactions energy: -124.622 where: short stacking energy: -63.675 Base-Backbone interact. energy: 2.955 local terms energy: -147.068137 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -186.537353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.537353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.537353 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -49.803 Base-Backbone interact. energy: 0.168 local terms energy: -122.147431 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.847 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -724.698721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.698721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.698721 (E_RNA) where: Base-Base interactions energy: -486.204 where: short stacking energy: -210.797 Base-Backbone interact. energy: 0.029 local terms energy: -238.524112 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -712.058972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.058972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.058972 (E_RNA) where: Base-Base interactions energy: -481.366 where: short stacking energy: -201.227 Base-Backbone interact. energy: -1.407 local terms energy: -229.285385 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -686.881016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.881016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.881016 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -204.111 Base-Backbone interact. energy: -2.158 local terms energy: -252.783234 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -661.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.533479 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -189.844 Base-Backbone interact. energy: -1.120 local terms energy: -238.682393 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -528.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.044028 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -152.977 Base-Backbone interact. energy: 0.978 local terms energy: -184.309692 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -29.464 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -442.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.048093 (E_RNA) where: Base-Base interactions energy: -276.725 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.162 local terms energy: -165.161733 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -24.919 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -285.601478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.601478 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.771 local terms energy: -152.550649 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -269.812846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.812846 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.216 local terms energy: -153.541867 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -257.182990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.182990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.182990 (E_RNA) where: Base-Base interactions energy: -102.111 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.479 local terms energy: -154.593461 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -13.897 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -194.478955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.478955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478955 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.624 local terms energy: -132.735083 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: 0.250 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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -737.456256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.456256 (E_RNA) where: Base-Base interactions energy: -487.981 where: short stacking energy: -199.133 Base-Backbone interact. energy: 0.832 local terms energy: -250.307388 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -698.711522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.711522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.711522 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -219.207 Base-Backbone interact. energy: -0.196 local terms energy: -253.264785 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -72.806 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -712.656454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.656454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656454 (E_RNA) where: Base-Base interactions energy: -497.117 where: short stacking energy: -197.222 Base-Backbone interact. energy: -1.446 local terms energy: -214.093446 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -57.131 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -651.580637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.580637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.580637 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.129 local terms energy: -217.019650 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -57.735 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -558.310545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310545 (E_RNA) where: Base-Base interactions energy: -361.074 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.475 local terms energy: -196.761041 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -406.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.083461 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -117.802 Base-Backbone interact. energy: 0.550 local terms energy: -165.176007 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -324.256723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.256723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.256723 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -69.771 Base-Backbone interact. energy: -1.020 local terms energy: -166.392774 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -215.526604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526604 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.620 local terms energy: -130.659760 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -183.884261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.884261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.884261 (E_RNA) where: Base-Base interactions energy: -68.854 where: short stacking energy: -59.685 Base-Backbone interact. energy: -1.350 local terms energy: -113.679775 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: 5.210 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -185.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.604429 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.449 local terms energy: -132.743092 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.674 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -732.046047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.046047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.046047 (E_RNA) where: Base-Base interactions energy: -480.062 where: short stacking energy: -210.052 Base-Backbone interact. energy: -1.380 local terms energy: -250.604051 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -74.137 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -713.884381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.884381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.884381 (E_RNA) where: Base-Base interactions energy: -467.322 where: short stacking energy: -213.483 Base-Backbone interact. energy: -1.939 local terms energy: -244.623066 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -705.733923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.733923 (E_RNA) where: Base-Base interactions energy: -491.920 where: short stacking energy: -192.365 Base-Backbone interact. energy: -0.524 local terms energy: -213.290242 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -64.131 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -627.377975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.377975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.377975 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -183.940 Base-Backbone interact. energy: 0.575 local terms energy: -220.753526 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -58.052 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -559.036876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036876 (E_RNA) where: Base-Base interactions energy: -330.095 where: short stacking energy: -163.618 Base-Backbone interact. energy: -1.093 local terms energy: -227.848270 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -57.794 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -370.344857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344857 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -96.412 Base-Backbone interact. energy: -1.635 local terms energy: -152.070638 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -300.764494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.764494 (E_RNA) where: Base-Base interactions energy: -146.469 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.960 local terms energy: -153.335992 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -219.825786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.825786 (E_RNA) where: Base-Base interactions energy: -80.820 where: short stacking energy: -73.652 Base-Backbone interact. energy: -1.290 local terms energy: -137.716565 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -193.897426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.897426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.897426 (E_RNA) where: Base-Base interactions energy: -58.408 where: short stacking energy: -46.168 Base-Backbone interact. energy: 1.779 local terms energy: -137.268413 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -182.699214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.699214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.699214 (E_RNA) where: Base-Base interactions energy: -65.671 where: short stacking energy: -42.003 Base-Backbone interact. energy: 1.414 local terms energy: -118.441705 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -719.513395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513395 (E_RNA) where: Base-Base interactions energy: -479.123 where: short stacking energy: -200.139 Base-Backbone interact. energy: 1.494 local terms energy: -241.884345 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -717.425123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.425123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.425123 (E_RNA) where: Base-Base interactions energy: -490.952 where: short stacking energy: -204.537 Base-Backbone interact. energy: -1.955 local terms energy: -224.518631 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -58.412 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -698.012807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.012807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.012807 (E_RNA) where: Base-Base interactions energy: -462.603 where: short stacking energy: -212.256 Base-Backbone interact. energy: -0.651 local terms energy: -234.759328 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -641.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.659351 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -159.454 Base-Backbone interact. energy: 0.691 local terms energy: -218.628872 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -29.815 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.004504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004504 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -163.551 Base-Backbone interact. energy: -3.496 local terms energy: -217.857067 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -55.764 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -410.384144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.384144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.384144 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.931 local terms energy: -178.409770 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -278.639941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639941 (E_RNA) where: Base-Base interactions energy: -141.440 where: short stacking energy: -64.418 Base-Backbone interact. energy: -1.437 local terms energy: -135.763078 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -210.158213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.158213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158213 (E_RNA) where: Base-Base interactions energy: -76.478 where: short stacking energy: -67.689 Base-Backbone interact. energy: -0.525 local terms energy: -133.155315 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -197.148727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.148727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148727 (E_RNA) where: Base-Base interactions energy: -81.604 where: short stacking energy: -70.910 Base-Backbone interact. energy: 0.807 local terms energy: -116.350950 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: 5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -185.942005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.942005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.942005 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.433 local terms energy: -126.096846 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -739.283804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.283804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.283804 (E_RNA) where: Base-Base interactions energy: -484.908 where: short stacking energy: -188.031 Base-Backbone interact. energy: -1.456 local terms energy: -252.919385 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -700.057785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.057785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.057785 (E_RNA) where: Base-Base interactions energy: -471.435 where: short stacking energy: -187.637 Base-Backbone interact. energy: -3.119 local terms energy: -225.504085 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -670.930087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.930087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.930087 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -193.305 Base-Backbone interact. energy: -1.473 local terms energy: -233.882851 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -64.821 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -660.573324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.573324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.573324 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -197.279 Base-Backbone interact. energy: -0.636 local terms energy: -238.000193 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -587.971485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971485 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -166.974 Base-Backbone interact. energy: -1.112 local terms energy: -212.881058 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -393.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.739485 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.207 local terms energy: -174.906018 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -24.034 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -252.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.650389 (E_RNA) where: Base-Base interactions energy: -110.520 where: short stacking energy: -73.721 Base-Backbone interact. energy: -1.614 local terms energy: -140.516106 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -9.558 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -286.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.312908 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.479 local terms energy: -138.195336 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -12.838 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -221.749142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.749142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.749142 (E_RNA) where: Base-Base interactions energy: -98.583 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.210 local terms energy: -122.955990 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -208.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.178838 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -60.805 Base-Backbone interact. energy: -1.317 local terms energy: -135.066027 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -721.891376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.891376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.891376 (E_RNA) where: Base-Base interactions energy: -484.333 where: short stacking energy: -181.866 Base-Backbone interact. energy: -1.241 local terms energy: -236.317549 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -62.813 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -703.871353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.871353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.871353 (E_RNA) where: Base-Base interactions energy: -459.154 where: short stacking energy: -195.749 Base-Backbone interact. energy: -2.474 local terms energy: -242.242956 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -61.551 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: 365 Temperature: 1.000000 Total energy: -676.016472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.016472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.016472 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -193.181 Base-Backbone interact. energy: -0.549 local terms energy: -238.325740 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -594.146952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146952 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.140 local terms energy: -230.138840 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -60.831 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -636.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.138199 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -191.752 Base-Backbone interact. energy: -1.150 local terms energy: -230.667433 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -437.127104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.127104 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -111.281 Base-Backbone interact. energy: 2.377 local terms energy: -171.593056 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -225.800527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.800527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.800527 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -54.683 Base-Backbone interact. energy: 0.132 local terms energy: -143.704632 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -270.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.173271 (E_RNA) where: Base-Base interactions energy: -127.084 where: short stacking energy: -68.961 Base-Backbone interact. energy: -1.979 local terms energy: -141.109538 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.027 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -205.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.678513 (E_RNA) where: Base-Base interactions energy: -78.614 where: short stacking energy: -56.765 Base-Backbone interact. energy: 0.768 local terms energy: -127.832039 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -189.022642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.022642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.022642 (E_RNA) where: Base-Base interactions energy: -61.689 where: short stacking energy: -49.449 Base-Backbone interact. energy: 0.398 local terms energy: -127.731598 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -714.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.135744 (E_RNA) where: Base-Base interactions energy: -467.098 where: short stacking energy: -208.794 Base-Backbone interact. energy: -2.906 local terms energy: -244.131050 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -715.960317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.960317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.960317 (E_RNA) where: Base-Base interactions energy: -492.818 where: short stacking energy: -198.848 Base-Backbone interact. energy: 0.046 local terms energy: -223.187930 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -674.092767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.092767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.092767 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.717 local terms energy: -228.185771 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -596.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451812 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -175.667 Base-Backbone interact. energy: -1.360 local terms energy: -212.057502 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -58.257 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: 366 Temperature: 1.100000 Total energy: -622.242944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.242944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.242944 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -179.437 Base-Backbone interact. energy: 2.164 local terms energy: -217.127633 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -419.690855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.690855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.690855 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -127.629 Base-Backbone interact. energy: -1.005 local terms energy: -178.481228 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -25.859 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -310.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.404292 (E_RNA) where: Base-Base interactions energy: -151.851 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.299 local terms energy: -158.254605 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -223.826136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.826136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826136 (E_RNA) where: Base-Base interactions energy: -82.058 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.449 local terms energy: -141.318971 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -27.335 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -204.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628037 (E_RNA) where: Base-Base interactions energy: -79.036 where: short stacking energy: -50.248 Base-Backbone interact. energy: -1.831 local terms energy: -123.761181 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -187.440643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440643 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -50.820 Base-Backbone interact. energy: -1.096 local terms energy: -130.454449 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: 7.835 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -708.857621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.857621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.857621 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -207.395 Base-Backbone interact. energy: -1.486 local terms energy: -244.477290 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -709.183104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.183104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.183104 (E_RNA) where: Base-Base interactions energy: -469.541 where: short stacking energy: -187.303 Base-Backbone interact. energy: -0.663 local terms energy: -238.978987 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -677.797594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.797594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.797594 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -207.133 Base-Backbone interact. energy: -1.184 local terms energy: -223.295916 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -657.490918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.490918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.490918 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -187.961 Base-Backbone interact. energy: -1.164 local terms energy: -233.022490 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.838023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838023 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.665 local terms energy: -216.322246 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -407.763810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763810 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -110.732 Base-Backbone interact. energy: -1.586 local terms energy: -164.057216 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -351.937488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.937488 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -96.482 Base-Backbone interact. energy: -1.278 local terms energy: -162.412701 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -204.937893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.937893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.937893 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -47.088 Base-Backbone interact. energy: -1.488 local terms energy: -147.797979 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: 8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -193.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423093 (E_RNA) where: Base-Base interactions energy: -68.823 where: short stacking energy: -57.792 Base-Backbone interact. energy: -1.644 local terms energy: -122.955918 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.110 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -178.594424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.594424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594424 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.553 local terms energy: -115.636913 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: 7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -709.299306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.299306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.299306 (E_RNA) where: Base-Base interactions energy: -469.085 where: short stacking energy: -190.970 Base-Backbone interact. energy: -1.520 local terms energy: -238.694175 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -699.741674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.741674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.741674 (E_RNA) where: Base-Base interactions energy: -469.459 where: short stacking energy: -219.456 Base-Backbone interact. energy: -0.736 local terms energy: -229.546150 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -672.662843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.662843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.662843 (E_RNA) where: Base-Base interactions energy: -443.003 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.987 local terms energy: -228.672119 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -642.621573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.621573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.621573 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -187.402 Base-Backbone interact. energy: -0.657 local terms energy: -217.972372 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -547.321585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321585 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.982 local terms energy: -202.348334 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -399.676244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.676244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676244 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -103.535 Base-Backbone interact. energy: -1.525 local terms energy: -156.864167 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -253.632134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.632134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.632134 (E_RNA) where: Base-Base interactions energy: -90.018 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.147 local terms energy: -163.467387 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -303.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048360 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.626 local terms energy: -146.241446 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -197.172121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172121 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.720 local terms energy: -136.923080 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -178.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.819317 (E_RNA) where: Base-Base interactions energy: -72.233 where: short stacking energy: -50.626 Base-Backbone interact. energy: 0.010 local terms energy: -106.596637 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: 9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -719.162439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.162439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.162439 (E_RNA) where: Base-Base interactions energy: -476.009 where: short stacking energy: -205.134 Base-Backbone interact. energy: -1.926 local terms energy: -241.227118 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -705.208813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.208813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.208813 (E_RNA) where: Base-Base interactions energy: -463.687 where: short stacking energy: -211.253 Base-Backbone interact. energy: -0.379 local terms energy: -241.142423 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -72.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -671.209375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.209375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209375 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -182.558 Base-Backbone interact. energy: -1.048 local terms energy: -229.456077 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -64.963 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: 369 Temperature: 1.050000 Total energy: -642.890201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.890201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.890201 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.892 local terms energy: -227.770597 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -65.326 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -552.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336367 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -150.271 Base-Backbone interact. energy: 0.150 local terms energy: -204.319423 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -47.339 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -391.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.460892 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -118.967 Base-Backbone interact. energy: 0.758 local terms energy: -168.433404 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -227.583349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.583349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.583349 (E_RNA) where: Base-Base interactions energy: -82.194 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.508 local terms energy: -145.897585 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.805 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -301.340845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.340845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.340845 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -81.189 Base-Backbone interact. energy: 2.154 local terms energy: -147.636288 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -207.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776830 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -56.510 Base-Backbone interact. energy: -1.348 local terms energy: -127.691018 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: 10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -190.422408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.422408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.422408 (E_RNA) where: Base-Base interactions energy: -58.042 where: short stacking energy: -46.042 Base-Backbone interact. energy: -1.050 local terms energy: -131.330205 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: 6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -721.021789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.021789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.021789 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -205.720 Base-Backbone interact. energy: -2.536 local terms energy: -252.354759 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -705.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.725643 (E_RNA) where: Base-Base interactions energy: -462.312 where: short stacking energy: -196.678 Base-Backbone interact. energy: -1.803 local terms energy: -241.610771 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -667.940779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.940779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.940779 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.900 local terms energy: -224.983423 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -642.144301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144301 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -193.834 Base-Backbone interact. energy: -0.941 local terms energy: -228.092787 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -565.061603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061603 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -178.535 Base-Backbone interact. energy: -0.755 local terms energy: -191.552270 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -51.482 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -417.736271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.736271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.736271 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -116.717 Base-Backbone interact. energy: -1.152 local terms energy: -171.051190 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -384.104015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104015 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -113.982 Base-Backbone interact. energy: -1.445 local terms energy: -162.555611 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.181 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -215.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038540 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -79.965 Base-Backbone interact. energy: 2.133 local terms energy: -131.404362 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -18.074 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -203.981669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.981669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.981669 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.729 local terms energy: -137.163955 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -180.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.081320 (E_RNA) where: Base-Base interactions energy: -40.342 where: short stacking energy: -33.682 Base-Backbone interact. energy: -1.885 local terms energy: -137.854526 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: 3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -723.308578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308578 (E_RNA) where: Base-Base interactions energy: -465.867 where: short stacking energy: -209.812 Base-Backbone interact. energy: -0.463 local terms energy: -256.978915 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -698.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.438988 (E_RNA) where: Base-Base interactions energy: -455.502 where: short stacking energy: -202.139 Base-Backbone interact. energy: -1.330 local terms energy: -241.607681 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -680.156702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.156702 (E_RNA) where: Base-Base interactions energy: -454.860 where: short stacking energy: -197.922 Base-Backbone interact. energy: -0.204 local terms energy: -225.092722 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -62.364 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -626.319390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.319390 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.680 local terms energy: -230.434653 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -574.401647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401647 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -169.143 Base-Backbone interact. energy: -1.044 local terms energy: -219.791511 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -382.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.421353 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -113.246 Base-Backbone interact. energy: -2.748 local terms energy: -169.282706 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -397.817199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.817199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.817199 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -110.477 Base-Backbone interact. energy: -1.803 local terms energy: -163.958402 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -201.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.611281 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -61.581 Base-Backbone interact. energy: -2.010 local terms energy: -124.540761 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.580 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: 371 Temperature: 1.300000 Total energy: -195.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.193641 (E_RNA) where: Base-Base interactions energy: -62.978 where: short stacking energy: -56.399 Base-Backbone interact. energy: 2.580 local terms energy: -134.796071 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -0.861 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -191.651459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651459 (E_RNA) where: Base-Base interactions energy: -61.911 where: short stacking energy: -38.494 Base-Backbone interact. energy: 1.627 local terms energy: -131.367075 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -709.018082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.018082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.018082 (E_RNA) where: Base-Base interactions energy: -456.262 where: short stacking energy: -218.530 Base-Backbone interact. energy: -0.819 local terms energy: -251.936885 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -69.259 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -708.005430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.005430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.005430 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -201.320 Base-Backbone interact. energy: -0.679 local terms energy: -255.047668 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -701.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.322816 (E_RNA) where: Base-Base interactions energy: -457.435 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.515 local terms energy: -243.372755 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -615.595535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.595535 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.622 local terms energy: -232.254304 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -61.055 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -573.422765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422765 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.693 local terms energy: -217.886321 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -406.045367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.045367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.045367 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -114.641 Base-Backbone interact. energy: -1.364 local terms energy: -160.682062 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -439.244144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.244144 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -123.307 Base-Backbone interact. energy: 0.357 local terms energy: -180.264015 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -223.067858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.067858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.067858 (E_RNA) where: Base-Base interactions energy: -77.231 where: short stacking energy: -64.972 Base-Backbone interact. energy: 1.067 local terms energy: -146.903972 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.232105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.232105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232105 (E_RNA) where: Base-Base interactions energy: -74.886 where: short stacking energy: -65.027 Base-Backbone interact. energy: -1.246 local terms energy: -136.099905 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -194.379651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379651 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -27.442 Base-Backbone interact. energy: -1.479 local terms energy: -128.829413 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: 13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -721.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.273411 (E_RNA) where: Base-Base interactions energy: -492.857 where: short stacking energy: -209.530 Base-Backbone interact. energy: -0.425 local terms energy: -227.991646 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -700.586236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.586236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.586236 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -187.710 Base-Backbone interact. energy: -1.246 local terms energy: -239.777947 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -676.432918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.432918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.432918 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -203.901 Base-Backbone interact. energy: -1.448 local terms energy: -226.040756 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -613.784876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.784876 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -176.116 Base-Backbone interact. energy: 0.715 local terms energy: -205.627939 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -589.282806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282806 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -172.293 Base-Backbone interact. energy: 0.509 local terms energy: -212.388892 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -420.780914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.780914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.780914 (E_RNA) where: Base-Base interactions energy: -233.634 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.008 local terms energy: -187.138282 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -28.942 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -362.218917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218917 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.869 local terms energy: -150.958738 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -13.726 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -229.560345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.560345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560345 (E_RNA) where: Base-Base interactions energy: -107.715 where: short stacking energy: -60.359 Base-Backbone interact. energy: -1.227 local terms energy: -120.618050 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -191.882819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.882819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.882819 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.311 local terms energy: -126.468833 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -199.654703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.654703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.654703 (E_RNA) where: Base-Base interactions energy: -69.461 where: short stacking energy: -43.248 Base-Backbone interact. energy: 0.952 local terms energy: -131.146635 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: 4.030 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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -709.416435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.416435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416435 (E_RNA) where: Base-Base interactions energy: -457.228 where: short stacking energy: -188.309 Base-Backbone interact. energy: -1.202 local terms energy: -250.985879 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -714.336611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.336611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.336611 (E_RNA) where: Base-Base interactions energy: -470.597 where: short stacking energy: -207.317 Base-Backbone interact. energy: -1.290 local terms energy: -242.449430 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -676.837384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.837384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.837384 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.018 local terms energy: -228.126480 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -57.687 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -630.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.933582 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -190.045 Base-Backbone interact. energy: -1.240 local terms energy: -198.710367 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.376268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376268 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -164.306 Base-Backbone interact. energy: -2.175 local terms energy: -198.120572 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -426.582055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.582055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.582055 (E_RNA) where: Base-Base interactions energy: -266.021 where: short stacking energy: -107.231 Base-Backbone interact. energy: -1.024 local terms energy: -159.537998 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -380.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.543351 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -95.694 Base-Backbone interact. energy: -1.826 local terms energy: -157.309591 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -205.078569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078569 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -64.009 Base-Backbone interact. energy: 1.790 local terms energy: -138.211285 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -204.105387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.105387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.105387 (E_RNA) where: Base-Base interactions energy: -67.574 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.752 local terms energy: -135.778960 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -20.791 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -183.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.275987 (E_RNA) where: Base-Base interactions energy: -64.613 where: short stacking energy: -54.559 Base-Backbone interact. energy: 1.308 local terms energy: -119.970926 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -725.538140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.538140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.538140 (E_RNA) where: Base-Base interactions energy: -487.694 where: short stacking energy: -209.197 Base-Backbone interact. energy: -1.841 local terms energy: -236.002954 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -687.240707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.240707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.240707 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -192.645 Base-Backbone interact. energy: -0.682 local terms energy: -225.513126 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -650.516701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.516701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.516701 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -181.580 Base-Backbone interact. energy: -1.099 local terms energy: -223.402075 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -619.392101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.392101 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -172.654 Base-Backbone interact. energy: -1.331 local terms energy: -221.503848 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -617.374629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.374629 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.280 local terms energy: -202.035905 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -398.275015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.275015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275015 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -99.122 Base-Backbone interact. energy: 0.746 local terms energy: -167.764683 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -436.349160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.349160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349160 (E_RNA) where: Base-Base interactions energy: -259.400 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.026 local terms energy: -176.922407 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -206.389053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.389053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.389053 (E_RNA) where: Base-Base interactions energy: -66.711 where: short stacking energy: -45.212 Base-Backbone interact. energy: -0.330 local terms energy: -139.348462 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -213.261287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.261287 (E_RNA) where: Base-Base interactions energy: -93.852 where: short stacking energy: -71.089 Base-Backbone interact. energy: 5.755 local terms energy: -125.164809 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -4.389 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -192.064715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.064715 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -62.067 Base-Backbone interact. energy: -1.168 local terms energy: -126.746777 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: 2.951 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -715.040250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.040250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.040250 (E_RNA) where: Base-Base interactions energy: -465.385 where: short stacking energy: -204.913 Base-Backbone interact. energy: -0.146 local terms energy: -249.509321 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -71.287 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: 376 Temperature: 0.950000 Total energy: -713.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.361307 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -208.073 Base-Backbone interact. energy: -0.814 local terms energy: -235.855712 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -66.498 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -638.770422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.770422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.770422 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -184.900 Base-Backbone interact. energy: -2.326 local terms energy: -228.925996 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -624.526143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.526143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.526143 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -163.929 Base-Backbone interact. energy: -1.638 local terms energy: -217.584680 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -614.832487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.832487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832487 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -177.949 Base-Backbone interact. energy: -0.729 local terms energy: -217.280058 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -425.637215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.637215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.637215 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -122.269 Base-Backbone interact. energy: -1.169 local terms energy: -174.897207 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -405.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.812948 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -113.274 Base-Backbone interact. energy: 0.044 local terms energy: -174.262115 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -199.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.916901 (E_RNA) where: Base-Base interactions energy: -78.490 where: short stacking energy: -51.286 Base-Backbone interact. energy: 4.273 local terms energy: -125.699673 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -3.753 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -192.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.354756 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -58.710 Base-Backbone interact. energy: 0.309 local terms energy: -121.737850 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: 8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -185.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.797977 (E_RNA) where: Base-Base interactions energy: -62.060 where: short stacking energy: -55.737 Base-Backbone interact. energy: -1.136 local terms energy: -122.601833 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -1.588 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -711.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.173562 (E_RNA) where: Base-Base interactions energy: -457.868 where: short stacking energy: -206.867 Base-Backbone interact. energy: 0.968 local terms energy: -254.273015 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -70.513 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -706.871156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.871156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.871156 (E_RNA) where: Base-Base interactions energy: -458.171 where: short stacking energy: -204.952 Base-Backbone interact. energy: -0.618 local terms energy: -248.082669 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -664.248035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.248035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.248035 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -193.472 Base-Backbone interact. energy: -0.328 local terms energy: -228.282292 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -62.895 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -610.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387916 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.407 local terms energy: -211.004065 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -615.745682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.745682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.745682 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -170.958 Base-Backbone interact. energy: 1.799 local terms energy: -212.057507 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -414.490609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.490609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.490609 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -111.933 Base-Backbone interact. energy: 0.342 local terms energy: -166.303550 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -30.969 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -393.338049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.338049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.338049 (E_RNA) where: Base-Base interactions energy: -226.921 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.679 local terms energy: -165.738010 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -214.405005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.405005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405005 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -70.845 Base-Backbone interact. energy: 1.075 local terms energy: -134.117176 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -228.814402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.814402 (E_RNA) where: Base-Base interactions energy: -90.507 where: short stacking energy: -63.756 Base-Backbone interact. energy: -0.814 local terms energy: -137.493391 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -205.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359262 (E_RNA) where: Base-Base interactions energy: -81.341 where: short stacking energy: -55.285 Base-Backbone interact. energy: 2.352 local terms energy: -126.370199 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -16.197 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -702.140100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.140100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.140100 (E_RNA) where: Base-Base interactions energy: -469.287 where: short stacking energy: -221.450 Base-Backbone interact. energy: -1.058 local terms energy: -231.795136 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -698.304912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.304912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.304912 (E_RNA) where: Base-Base interactions energy: -471.416 where: short stacking energy: -201.566 Base-Backbone interact. energy: 0.037 local terms energy: -226.926312 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -663.682779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.682779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.682779 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.543 local terms energy: -240.753301 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -623.086234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.086234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.086234 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -170.416 Base-Backbone interact. energy: 0.812 local terms energy: -226.763810 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -589.710801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710801 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.897 local terms energy: -195.251943 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -48.721 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -413.282796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.282796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.282796 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.657 local terms energy: -189.956847 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -20.276 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -371.935306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.935306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.935306 (E_RNA) where: Base-Base interactions energy: -207.999 where: short stacking energy: -100.460 Base-Backbone interact. energy: -1.695 local terms energy: -162.240850 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -19.207 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -206.934829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.934829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.934829 (E_RNA) where: Base-Base interactions energy: -70.298 where: short stacking energy: -51.994 Base-Backbone interact. energy: 1.098 local terms energy: -137.734881 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -15.353 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -188.675490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.675490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.675490 (E_RNA) where: Base-Base interactions energy: -54.618 where: short stacking energy: -50.261 Base-Backbone interact. energy: -1.404 local terms energy: -132.653715 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: 13.505 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -187.702577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.702577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702577 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.245 local terms energy: -140.045319 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -711.810630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.810630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.810630 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -200.422 Base-Backbone interact. energy: -0.594 local terms energy: -245.508658 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -67.578 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -701.738182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.738182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.738182 (E_RNA) where: Base-Base interactions energy: -470.024 where: short stacking energy: -195.196 Base-Backbone interact. energy: 1.150 local terms energy: -232.863784 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -648.790838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.790838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.790838 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -200.125 Base-Backbone interact. energy: -0.724 local terms energy: -232.016613 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -64.003 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -632.505474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.505474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.505474 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -187.171 Base-Backbone interact. energy: 0.678 local terms energy: -217.676592 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.023176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023176 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -159.435 Base-Backbone interact. energy: -1.941 local terms energy: -213.751459 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -30.089 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -444.825635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.825635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.825635 (E_RNA) where: Base-Base interactions energy: -273.591 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.556 local terms energy: -170.677923 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -22.628 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -393.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438125 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.023 local terms energy: -163.313623 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -18.709 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -221.224157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.224157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.224157 (E_RNA) where: Base-Base interactions energy: -79.475 where: short stacking energy: -52.719 Base-Backbone interact. energy: 2.558 local terms energy: -144.307128 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: 5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -194.101871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.101871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.101871 (E_RNA) where: Base-Base interactions energy: -67.408 where: short stacking energy: -62.773 Base-Backbone interact. energy: 0.128 local terms energy: -126.821719 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -187.344727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344727 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -55.744 Base-Backbone interact. energy: -1.154 local terms energy: -120.461677 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -712.137307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.137307 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -211.799 Base-Backbone interact. energy: -0.894 local terms energy: -235.611997 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -697.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.739243 (E_RNA) where: Base-Base interactions energy: -475.479 where: short stacking energy: -208.805 Base-Backbone interact. energy: -2.550 local terms energy: -219.709834 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -656.187451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.187451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.187451 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -166.109 Base-Backbone interact. energy: -3.068 local terms energy: -223.741960 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -627.698416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.698416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.698416 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -189.226 Base-Backbone interact. energy: -0.165 local terms energy: -218.137353 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -61.078 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -613.363710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363710 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -173.728 Base-Backbone interact. energy: -2.777 local terms energy: -195.800112 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -444.628644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.628644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628644 (E_RNA) where: Base-Base interactions energy: -283.670 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.848 local terms energy: -160.110093 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -360.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.331269 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -89.744 Base-Backbone interact. energy: 1.473 local terms energy: -155.398166 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -13.910 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -222.380250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380250 (E_RNA) where: Base-Base interactions energy: -86.967 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.256 local terms energy: -135.157632 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -210.658345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.658345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.658345 (E_RNA) where: Base-Base interactions energy: -75.998 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.049 local terms energy: -134.611543 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: 3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -187.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230815 (E_RNA) where: Base-Base interactions energy: -55.493 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.857 local terms energy: -130.880685 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: 10.824 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -715.828373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.828373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.828373 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -209.104 Base-Backbone interact. energy: -0.286 local terms energy: -239.302322 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -704.733610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.733610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.733610 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -216.251 Base-Backbone interact. energy: -0.735 local terms energy: -231.475838 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -644.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.844198 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -187.103 Base-Backbone interact. energy: 0.170 local terms energy: -218.862350 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -635.647447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.647447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.647447 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -172.532 Base-Backbone interact. energy: 0.779 local terms energy: -214.333110 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -53.770 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -594.487646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487646 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.595 local terms energy: -227.535518 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -440.657212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.657212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.657212 (E_RNA) where: Base-Base interactions energy: -274.643 where: short stacking energy: -114.059 Base-Backbone interact. energy: -1.356 local terms energy: -164.657544 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -328.029781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.029781 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.684 local terms energy: -154.926367 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -233.764654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.764654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.764654 (E_RNA) where: Base-Base interactions energy: -72.748 where: short stacking energy: -57.368 Base-Backbone interact. energy: -0.223 local terms energy: -160.793623 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -208.950668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.950668 (E_RNA) where: Base-Base interactions energy: -83.832 where: short stacking energy: -67.307 Base-Backbone interact. energy: -1.341 local terms energy: -123.777115 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -185.845770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.845770 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -33.529 Base-Backbone interact. energy: 2.131 local terms energy: -145.974323 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -719.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.314127 (E_RNA) where: Base-Base interactions energy: -502.471 where: short stacking energy: -209.037 Base-Backbone interact. energy: -0.698 local terms energy: -216.144578 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -54.197 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -691.854685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.854685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.854685 (E_RNA) where: Base-Base interactions energy: -456.763 where: short stacking energy: -199.256 Base-Backbone interact. energy: -1.471 local terms energy: -233.620447 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -639.798895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.798895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798895 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -168.004 Base-Backbone interact. energy: -1.055 local terms energy: -232.537666 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -54.401 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -609.836537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836537 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -168.899 Base-Backbone interact. energy: -1.209 local terms energy: -211.867144 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -34.540 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -615.773974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.773974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.773974 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.795 local terms energy: -215.245678 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -461.208778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.208778 (E_RNA) where: Base-Base interactions energy: -276.577 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.556 local terms energy: -184.076125 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -32.088 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -320.965124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.965124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.965124 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -89.462 Base-Backbone interact. energy: 1.057 local terms energy: -153.451168 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -213.152117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.152117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.152117 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -82.109 Base-Backbone interact. energy: 3.439 local terms energy: -115.619092 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -200.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.475625 (E_RNA) where: Base-Base interactions energy: -58.192 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.685 local terms energy: -141.598148 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -193.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.160775 (E_RNA) where: Base-Base interactions energy: -65.669 where: short stacking energy: -53.397 Base-Backbone interact. energy: 0.891 local terms energy: -128.383534 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -726.034302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.034302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.034302 (E_RNA) where: Base-Base interactions energy: -505.974 where: short stacking energy: -202.636 Base-Backbone interact. energy: -1.365 local terms energy: -218.696132 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -701.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.062501 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -192.991 Base-Backbone interact. energy: -1.914 local terms energy: -240.495334 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -70.291 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -658.171570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.171570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.171570 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.237 local terms energy: -226.096294 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -637.033455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.033455 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -193.779 Base-Backbone interact. energy: -0.355 local terms energy: -222.077306 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -572.952240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952240 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -175.827 Base-Backbone interact. energy: 0.567 local terms energy: -206.557190 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -458.377237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.377237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.377237 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.719 local terms energy: -172.777757 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -19.460 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -338.959965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.959965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959965 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -89.237 Base-Backbone interact. energy: -2.403 local terms energy: -153.030279 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -16.689 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -215.149990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.149990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.149990 (E_RNA) where: Base-Base interactions energy: -74.450 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.588 local terms energy: -140.112473 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.912 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -195.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.011657 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -58.475 Base-Backbone interact. energy: 1.246 local terms energy: -120.647859 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -199.922957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.922957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.922957 (E_RNA) where: Base-Base interactions energy: -74.190 where: short stacking energy: -41.662 Base-Backbone interact. energy: 10.118 local terms energy: -135.850479 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -18.126 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -729.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.744750 (E_RNA) where: Base-Base interactions energy: -502.029 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.996 local terms energy: -226.720112 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -58.415 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -718.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.559968 (E_RNA) where: Base-Base interactions energy: -476.428 where: short stacking energy: -209.813 Base-Backbone interact. energy: -0.149 local terms energy: -241.983468 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -624.463397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.463397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.463397 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -161.850 Base-Backbone interact. energy: -2.323 local terms energy: -215.500845 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -54.605 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -612.028731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028731 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.959 local terms energy: -217.961467 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.665783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665783 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.867 local terms energy: -195.955668 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -438.755394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.755394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755394 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.506 local terms energy: -178.145530 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -339.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133565 (E_RNA) where: Base-Base interactions energy: -172.826 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.610 local terms energy: -165.697318 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -202.209960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.209960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.209960 (E_RNA) where: Base-Base interactions energy: -71.768 where: short stacking energy: -48.604 Base-Backbone interact. energy: 1.619 local terms energy: -132.061109 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: 10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -209.907800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.907800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.907800 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -50.972 Base-Backbone interact. energy: 0.333 local terms energy: -139.251302 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -189.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.331407 (E_RNA) where: Base-Base interactions energy: -75.021 where: short stacking energy: -33.898 Base-Backbone interact. energy: 0.100 local terms energy: -114.411005 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -729.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.328092 (E_RNA) where: Base-Base interactions energy: -493.261 where: short stacking energy: -191.514 Base-Backbone interact. energy: -1.621 local terms energy: -234.445459 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -57.877 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -712.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.005217 (E_RNA) where: Base-Base interactions energy: -477.255 where: short stacking energy: -200.314 Base-Backbone interact. energy: -1.271 local terms energy: -233.479112 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -631.739051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.739051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.739051 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -168.250 Base-Backbone interact. energy: -1.365 local terms energy: -222.677905 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -651.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.810390 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -193.069 Base-Backbone interact. energy: -2.462 local terms energy: -239.340082 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -66.403 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.928414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928414 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.654 local terms energy: -211.960995 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -434.270616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.270616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.270616 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -107.983 Base-Backbone interact. energy: 2.692 local terms energy: -184.253136 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -284.298958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.298958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.298958 (E_RNA) where: Base-Base interactions energy: -146.929 where: short stacking energy: -80.805 Base-Backbone interact. energy: -1.078 local terms energy: -136.292081 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -221.061056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.061056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.061056 (E_RNA) where: Base-Base interactions energy: -68.133 where: short stacking energy: -49.975 Base-Backbone interact. energy: 1.572 local terms energy: -154.499954 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -2.991 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -215.995546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.995546 (E_RNA) where: Base-Base interactions energy: -64.599 where: short stacking energy: -51.934 Base-Backbone interact. energy: -1.009 local terms energy: -150.387578 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -0.188 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -196.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.768769 (E_RNA) where: Base-Base interactions energy: -76.025 where: short stacking energy: -52.207 Base-Backbone interact. energy: -0.527 local terms energy: -120.217454 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -744.922800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.922800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.922800 (E_RNA) where: Base-Base interactions energy: -499.226 where: short stacking energy: -201.589 Base-Backbone interact. energy: -2.297 local terms energy: -243.400350 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -696.645482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.645482 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -200.004 Base-Backbone interact. energy: -0.676 local terms energy: -248.136555 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -635.006622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.006622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.006622 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -167.095 Base-Backbone interact. energy: 0.084 local terms energy: -207.268526 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -659.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939852 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -188.832 Base-Backbone interact. energy: 0.004 local terms energy: -226.377411 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.970108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970108 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -167.703 Base-Backbone interact. energy: -1.070 local terms energy: -209.075291 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -444.564353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.564353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.564353 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -118.978 Base-Backbone interact. energy: -1.291 local terms energy: -164.783237 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -297.039428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.039428 (E_RNA) where: Base-Base interactions energy: -147.249 where: short stacking energy: -103.514 Base-Backbone interact. energy: 0.359 local terms energy: -150.148926 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -212.021323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.021323 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.764 local terms energy: -138.756611 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -211.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.254388 (E_RNA) where: Base-Base interactions energy: -85.546 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.878 local terms energy: -124.830143 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -21.697 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -187.590988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.590988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.590988 (E_RNA) where: Base-Base interactions energy: -71.041 where: short stacking energy: -54.428 Base-Backbone interact. energy: -1.904 local terms energy: -114.646189 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: 14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -721.114540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.114540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.114540 (E_RNA) where: Base-Base interactions energy: -472.932 where: short stacking energy: -208.512 Base-Backbone interact. energy: -0.402 local terms energy: -247.780609 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -694.689345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.689345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.689345 (E_RNA) where: Base-Base interactions energy: -453.134 where: short stacking energy: -206.883 Base-Backbone interact. energy: -1.321 local terms energy: -240.234506 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -635.816078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.816078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.816078 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.517 local terms energy: -219.701758 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.306 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -632.120325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.120325 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.291 local terms energy: -233.239367 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -550.884965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884965 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -149.106 Base-Backbone interact. energy: -2.466 local terms energy: -210.409277 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -416.660626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.660626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.660626 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.370 local terms energy: -158.670228 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -24.654 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -287.306285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306285 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -92.411 Base-Backbone interact. energy: 1.957 local terms energy: -139.958677 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -215.037869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.037869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.037869 (E_RNA) where: Base-Base interactions energy: -86.576 where: short stacking energy: -54.478 Base-Backbone interact. energy: -1.703 local terms energy: -126.759125 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -17.225 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -205.608872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608872 (E_RNA) where: Base-Base interactions energy: -48.973 where: short stacking energy: -47.042 Base-Backbone interact. energy: 1.473 local terms energy: -158.109571 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -9.360 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -188.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.988363 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -49.809 Base-Backbone interact. energy: 1.014 local terms energy: -140.196740 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -3.730 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -720.040571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.040571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.040571 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -201.930 Base-Backbone interact. energy: -1.412 local terms energy: -239.244998 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -68.766 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -690.086018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.086018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.086018 (E_RNA) where: Base-Base interactions energy: -455.471 where: short stacking energy: -191.208 Base-Backbone interact. energy: -1.465 local terms energy: -233.150594 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -59.471 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -640.121049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.121049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.121049 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -173.433 Base-Backbone interact. energy: -1.830 local terms energy: -223.222765 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -50.190 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -618.114557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.114557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.114557 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -187.829 Base-Backbone interact. energy: -0.925 local terms energy: -211.830774 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -61.559 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -557.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.882325 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.161 local terms energy: -187.300075 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.646 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -400.586014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.586014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.586014 (E_RNA) where: Base-Base interactions energy: -223.684 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.785 local terms energy: -176.116984 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -322.715098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715098 (E_RNA) where: Base-Base interactions energy: -157.030 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.605 local terms energy: -165.080012 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -215.806817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.806817 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -55.106 Base-Backbone interact. energy: 3.645 local terms energy: -128.416654 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -8.218 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -193.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.724388 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -59.119 Base-Backbone interact. energy: -2.399 local terms energy: -122.308188 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -12.776 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -191.258820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.258820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.258820 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.072 local terms energy: -129.996007 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -725.264230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.264230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.264230 (E_RNA) where: Base-Base interactions energy: -472.249 where: short stacking energy: -214.945 Base-Backbone interact. energy: -2.068 local terms energy: -250.947262 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -71.148 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -689.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237319 (E_RNA) where: Base-Base interactions energy: -451.516 where: short stacking energy: -189.378 Base-Backbone interact. energy: -1.467 local terms energy: -236.253679 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -637.390722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.390722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.390722 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -180.949 Base-Backbone interact. energy: -1.266 local terms energy: -210.263735 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -45.688 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -613.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110226 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.460 local terms energy: -227.052497 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.943214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943214 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -145.908 Base-Backbone interact. energy: -0.197 local terms energy: -195.867225 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -397.885686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.885686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.885686 (E_RNA) where: Base-Base interactions energy: -221.713 where: short stacking energy: -108.148 Base-Backbone interact. energy: -2.137 local terms energy: -174.036126 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -315.481975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.481975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.481975 (E_RNA) where: Base-Base interactions energy: -147.060 where: short stacking energy: -84.522 Base-Backbone interact. energy: 2.064 local terms energy: -170.486006 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -19.083 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -239.630882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.630882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630882 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.315 local terms energy: -134.398757 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -216.197953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.197953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.197953 (E_RNA) where: Base-Base interactions energy: -62.621 where: short stacking energy: -55.192 Base-Backbone interact. energy: 2.563 local terms energy: -156.139847 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -17.425 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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -188.698789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.698789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.698789 (E_RNA) where: Base-Base interactions energy: -63.116 where: short stacking energy: -42.044 Base-Backbone interact. energy: -0.545 local terms energy: -125.037593 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: 8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -717.665569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.665569 (E_RNA) where: Base-Base interactions energy: -474.264 where: short stacking energy: -200.986 Base-Backbone interact. energy: -2.038 local terms energy: -241.363500 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -690.842284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842284 (E_RNA) where: Base-Base interactions energy: -457.136 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.535 local terms energy: -233.171551 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -60.291 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -654.064403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.064403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.064403 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -186.556 Base-Backbone interact. energy: 0.532 local terms energy: -231.090579 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -619.310478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.310478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310478 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.346 local terms energy: -222.686837 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545139 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.539 local terms energy: -204.340296 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -450.628769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.628769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.628769 (E_RNA) where: Base-Base interactions energy: -270.698 where: short stacking energy: -117.949 Base-Backbone interact. energy: -1.519 local terms energy: -178.411441 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -29.658 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: 390 Temperature: 1.200000 Total energy: -319.415692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415692 (E_RNA) where: Base-Base interactions energy: -162.860 where: short stacking energy: -83.439 Base-Backbone interact. energy: -1.490 local terms energy: -155.066534 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -6.604 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -234.426205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.426205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426205 (E_RNA) where: Base-Base interactions energy: -87.770 where: short stacking energy: -42.782 Base-Backbone interact. energy: -1.384 local terms energy: -145.272226 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -195.841327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.841327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.841327 (E_RNA) where: Base-Base interactions energy: -57.787 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.936 local terms energy: -137.118714 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -187.144206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.144206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.144206 (E_RNA) where: Base-Base interactions energy: -56.864 where: short stacking energy: -45.148 Base-Backbone interact. energy: -2.197 local terms energy: -128.083581 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -706.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.659794 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -203.712 Base-Backbone interact. energy: -2.392 local terms energy: -249.871880 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -689.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.830460 (E_RNA) where: Base-Base interactions energy: -460.360 where: short stacking energy: -204.750 Base-Backbone interact. energy: 0.198 local terms energy: -229.668604 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -62.836 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -633.012408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.012408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.012408 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -184.601 Base-Backbone interact. energy: 2.917 local terms energy: -206.441592 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -54.963 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: 391 Temperature: 1.050000 Total energy: -631.735308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.735308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.735308 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -191.094 Base-Backbone interact. energy: -0.404 local terms energy: -231.456620 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -69.881 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.394584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.394584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394584 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -166.734 Base-Backbone interact. energy: -1.054 local terms energy: -207.844598 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -449.076853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.076853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.076853 (E_RNA) where: Base-Base interactions energy: -265.011 where: short stacking energy: -121.579 Base-Backbone interact. energy: -1.599 local terms energy: -182.466352 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -29.758 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -284.726781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.726781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.726781 (E_RNA) where: Base-Base interactions energy: -125.679 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.753 local terms energy: -158.294156 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -7.929 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -217.983942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.983942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.983942 (E_RNA) where: Base-Base interactions energy: -69.242 where: short stacking energy: -63.723 Base-Backbone interact. energy: 3.512 local terms energy: -152.253844 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -202.118144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.118144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.118144 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -55.160 Base-Backbone interact. energy: 4.309 local terms energy: -142.927106 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: 5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -183.247554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.247554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.247554 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -45.595 Base-Backbone interact. energy: 2.760 local terms energy: -138.083709 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -702.611342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.611342 (E_RNA) where: Base-Base interactions energy: -459.096 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.931 local terms energy: -242.584421 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -681.928255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.928255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.928255 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -196.270 Base-Backbone interact. energy: 2.679 local terms energy: -234.042708 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -604.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771906 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.499 local terms energy: -213.956560 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -589.734258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734258 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.994 local terms energy: -208.810610 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.244 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.208525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208525 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.623 local terms energy: -203.301088 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -421.915656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.915656 (E_RNA) where: Base-Base interactions energy: -237.264 where: short stacking energy: -104.604 Base-Backbone interact. energy: -1.816 local terms energy: -182.835183 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -27.543 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -309.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265239 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -101.691 Base-Backbone interact. energy: 2.756 local terms energy: -142.107880 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -248.057865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.057865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.057865 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.766 local terms energy: -149.703626 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -214.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.422701 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -60.829 Base-Backbone interact. energy: 2.225 local terms energy: -139.374662 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -204.025366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.025366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.025366 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.609 local terms energy: -131.347085 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -12.100 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -705.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.107225 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -207.675 Base-Backbone interact. energy: -0.389 local terms energy: -241.279861 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -687.471370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.471370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.471370 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.745 local terms energy: -244.017810 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -61.935 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -614.296072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.296072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296072 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -173.785 Base-Backbone interact. energy: -1.111 local terms energy: -199.184418 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -577.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.405564 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -168.686 Base-Backbone interact. energy: -2.109 local terms energy: -213.295822 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -590.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831072 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.728 local terms energy: -228.674267 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -52.923 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: 393 Temperature: 1.150000 Total energy: -404.721565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.721565 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -125.659 Base-Backbone interact. energy: -1.285 local terms energy: -150.060925 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -29.975 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: 393 Temperature: 1.200000 Total energy: -301.363107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.363107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.363107 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -69.500 Base-Backbone interact. energy: -2.628 local terms energy: -155.094869 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -211.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.907648 (E_RNA) where: Base-Base interactions energy: -60.456 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.009 local terms energy: -151.442984 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -217.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.533439 (E_RNA) where: Base-Base interactions energy: -73.830 where: short stacking energy: -60.113 Base-Backbone interact. energy: 0.099 local terms energy: -143.802623 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -196.886996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.886996 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.229 local terms energy: -126.923708 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -23.312 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -707.105534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.105534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.105534 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -190.981 Base-Backbone interact. energy: -0.378 local terms energy: -261.470193 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -695.029437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.029437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.029437 (E_RNA) where: Base-Base interactions energy: -458.922 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.601 local terms energy: -235.506125 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -63.925 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123730 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.694 local terms energy: -209.682505 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -620.276888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.276888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276888 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.437 local terms energy: -224.635367 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -591.213250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213250 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.987 local terms energy: -208.113879 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -424.866259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.866259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.866259 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.926 local terms energy: -155.507424 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -326.750162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.750162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.750162 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.718 local terms energy: -146.522393 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -224.692355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.692355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.692355 (E_RNA) where: Base-Base interactions energy: -84.107 where: short stacking energy: -52.973 Base-Backbone interact. energy: 0.092 local terms energy: -140.676890 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -26.775 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -200.306695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.306695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.306695 (E_RNA) where: Base-Base interactions energy: -55.441 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.228 local terms energy: -144.637281 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.923 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -206.249421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.249421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249421 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.865 local terms energy: -153.000461 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -24.734 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -714.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.149451 (E_RNA) where: Base-Base interactions energy: -458.359 where: short stacking energy: -198.604 Base-Backbone interact. energy: -0.611 local terms energy: -255.180042 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -689.299089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.299089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.299089 (E_RNA) where: Base-Base interactions energy: -455.543 where: short stacking energy: -197.267 Base-Backbone interact. energy: -1.150 local terms energy: -232.605564 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -626.983444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.983444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.983444 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -194.371 Base-Backbone interact. energy: -0.124 local terms energy: -234.078366 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -630.987074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.987074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.987074 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.409 local terms energy: -221.533264 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -588.485771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485771 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -184.516 Base-Backbone interact. energy: -0.496 local terms energy: -204.248343 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -56.479 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -427.522519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.522519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.522519 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -139.983 Base-Backbone interact. energy: -3.154 local terms energy: -162.538367 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -29.298 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -308.550062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.550062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.550062 (E_RNA) where: Base-Base interactions energy: -151.623 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.461 local terms energy: -156.465947 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -12.940 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -208.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879621 (E_RNA) where: Base-Base interactions energy: -71.307 where: short stacking energy: -45.449 Base-Backbone interact. energy: -1.950 local terms energy: -135.622719 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: 11.554 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -225.893536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.893536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.893536 (E_RNA) where: Base-Base interactions energy: -83.266 where: short stacking energy: -52.496 Base-Backbone interact. energy: -1.649 local terms energy: -140.978837 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: 9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -196.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.928100 (E_RNA) where: Base-Base interactions energy: -52.657 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.556 local terms energy: -143.715239 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -732.094759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.094759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.094759 (E_RNA) where: Base-Base interactions energy: -472.819 where: short stacking energy: -219.420 Base-Backbone interact. energy: -0.530 local terms energy: -258.745605 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -685.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.044339 (E_RNA) where: Base-Base interactions energy: -458.179 where: short stacking energy: -190.347 Base-Backbone interact. energy: -1.679 local terms energy: -225.186209 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -59.593 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -645.030854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.030854 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -194.259 Base-Backbone interact. energy: -0.622 local terms energy: -219.238172 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -595.890638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890638 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -153.236 Base-Backbone interact. energy: 0.170 local terms energy: -207.121850 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -607.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810831 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.449 local terms energy: -220.668065 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -397.455174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.455174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.455174 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -108.757 Base-Backbone interact. energy: -2.358 local terms energy: -168.793104 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -20.217 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -290.841307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.841307 (E_RNA) where: Base-Base interactions energy: -140.410 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.494 local terms energy: -149.937537 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -205.582591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.582591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.582591 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -51.511 Base-Backbone interact. energy: -1.060 local terms energy: -132.109905 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.455 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -206.835870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.835870 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -58.481 Base-Backbone interact. energy: 0.556 local terms energy: -135.941318 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -249.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.544670 (E_RNA) where: Base-Base interactions energy: -123.116 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.154 local terms energy: -126.275596 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: 4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -720.454554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.454554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.454554 (E_RNA) where: Base-Base interactions energy: -476.018 where: short stacking energy: -216.445 Base-Backbone interact. energy: 0.987 local terms energy: -245.423408 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -679.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.131011 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -187.647 Base-Backbone interact. energy: -1.002 local terms energy: -234.971643 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -650.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.107484 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -166.268 Base-Backbone interact. energy: -1.182 local terms energy: -219.665699 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -611.661120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.661120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.661120 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.171 local terms energy: -226.348645 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -598.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717834 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.631 local terms energy: -210.664957 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -54.333 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -413.099848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.099848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.099848 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.390 local terms energy: -177.544385 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -339.152788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.152788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.152788 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.672 local terms energy: -158.405789 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -206.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.479761 (E_RNA) where: Base-Base interactions energy: -59.831 where: short stacking energy: -53.480 Base-Backbone interact. energy: 2.030 local terms energy: -148.678949 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -210.822652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.822652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.822652 (E_RNA) where: Base-Base interactions energy: -80.113 where: short stacking energy: -64.601 Base-Backbone interact. energy: -1.104 local terms energy: -129.605507 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -216.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037831 (E_RNA) where: Base-Base interactions energy: -88.968 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.348 local terms energy: -126.721470 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: 13.400 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -716.398198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.398198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.398198 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -209.444 Base-Backbone interact. energy: 0.040 local terms energy: -249.095293 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -67.877 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -710.033061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.033061 (E_RNA) where: Base-Base interactions energy: -471.158 where: short stacking energy: -202.712 Base-Backbone interact. energy: -1.811 local terms energy: -237.064474 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -636.473824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.473824 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -175.166 Base-Backbone interact. energy: 0.813 local terms energy: -207.904284 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -576.227926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227926 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -172.465 Base-Backbone interact. energy: -1.948 local terms energy: -215.403568 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -52.857 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -628.948210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.948210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.948210 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -177.842 Base-Backbone interact. energy: -0.679 local terms energy: -231.048329 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -449.800506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800506 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -122.524 Base-Backbone interact. energy: -1.258 local terms energy: -173.366932 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -378.071028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.071028 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -106.473 Base-Backbone interact. energy: 0.039 local terms energy: -164.134499 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -16.168 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: 398 Temperature: 1.250000 Total energy: -213.449478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449478 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -43.737 Base-Backbone interact. energy: -1.306 local terms energy: -139.516485 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: 3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -211.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221258 (E_RNA) where: Base-Base interactions energy: -78.140 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.346 local terms energy: -132.735604 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -8.402 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -181.569604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.569604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.569604 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.698 local terms energy: -116.094221 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -702.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.033778 (E_RNA) where: Base-Base interactions energy: -474.314 where: short stacking energy: -208.020 Base-Backbone interact. energy: -0.822 local terms energy: -226.897671 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -711.972140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.972140 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -207.598 Base-Backbone interact. energy: -1.044 local terms energy: -239.129554 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -68.781 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -668.857964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.857964 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -186.834 Base-Backbone interact. energy: 2.004 local terms energy: -232.608785 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -634.172374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.172374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.172374 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.490 local terms energy: -239.455757 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -63.722 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839436 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -169.185 Base-Backbone interact. energy: -2.085 local terms energy: -188.369372 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -447.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.112036 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -120.674 Base-Backbone interact. energy: 0.727 local terms energy: -180.448243 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -364.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.438896 (E_RNA) where: Base-Base interactions energy: -212.731 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.616 local terms energy: -151.091360 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -224.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.688400 (E_RNA) where: Base-Base interactions energy: -74.842 where: short stacking energy: -47.149 Base-Backbone interact. energy: 0.694 local terms energy: -150.540643 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: 4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -218.505036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.505036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.505036 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -46.161 Base-Backbone interact. energy: -1.796 local terms energy: -122.432864 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 6.131 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: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -180.410070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.410070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.410070 (E_RNA) where: Base-Base interactions energy: -55.848 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.189 local terms energy: -124.373024 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: 6.556 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -700.945534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.945534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.945534 (E_RNA) where: Base-Base interactions energy: -464.610 where: short stacking energy: -205.717 Base-Backbone interact. energy: 0.318 local terms energy: -236.653876 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -61.668 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -687.800434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.800434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.800434 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -193.823 Base-Backbone interact. energy: -0.532 local terms energy: -244.640103 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -642.909177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.909177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.909177 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -166.783 Base-Backbone interact. energy: -1.519 local terms energy: -216.277276 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -55.318 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -624.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598985 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -188.406 Base-Backbone interact. energy: -1.206 local terms energy: -227.603146 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.476761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476761 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -162.203 Base-Backbone interact. energy: 3.990 local terms energy: -195.903044 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -443.589045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.589045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.589045 (E_RNA) where: Base-Base interactions energy: -278.963 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.790 local terms energy: -163.835706 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -420.053524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.053524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.053524 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.854 local terms energy: -167.807358 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -18.244 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: 400 Temperature: 1.250000 Total energy: -214.896647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.896647 (E_RNA) where: Base-Base interactions energy: -71.851 where: short stacking energy: -65.369 Base-Backbone interact. energy: -1.090 local terms energy: -141.956519 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -193.964047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.964047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.964047 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -56.619 Base-Backbone interact. energy: -1.622 local terms energy: -124.690673 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: 6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -202.836388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.836388 (E_RNA) where: Base-Base interactions energy: -84.584 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.991 local terms energy: -117.260960 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: 16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -722.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.994520 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -212.432 Base-Backbone interact. energy: -1.159 local terms energy: -261.898157 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -676.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.354797 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -193.815 Base-Backbone interact. energy: -0.578 local terms energy: -239.957767 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -643.734966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.734966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.734966 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -190.822 Base-Backbone interact. energy: 0.483 local terms energy: -219.437169 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -53.341 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -585.461714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461714 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -164.465 Base-Backbone interact. energy: 0.348 local terms energy: -224.820516 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -595.268538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268538 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -165.722 Base-Backbone interact. energy: 0.660 local terms energy: -218.277949 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -450.994596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994596 (E_RNA) where: Base-Base interactions energy: -275.541 where: short stacking energy: -139.132 Base-Backbone interact. energy: 2.049 local terms energy: -177.502784 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -27.173 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -441.673251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673251 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.869 local terms energy: -180.283033 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -197.342342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.342342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.342342 (E_RNA) where: Base-Base interactions energy: -70.036 where: short stacking energy: -58.741 Base-Backbone interact. energy: -0.093 local terms energy: -127.212857 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -191.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.121933 (E_RNA) where: Base-Base interactions energy: -43.209 where: short stacking energy: -38.567 Base-Backbone interact. energy: -1.237 local terms energy: -146.676726 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: 6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -182.328315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.328315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.328315 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.445 local terms energy: -133.254515 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: 7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -731.392707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.392707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.392707 (E_RNA) where: Base-Base interactions energy: -486.364 where: short stacking energy: -214.997 Base-Backbone interact. energy: -0.690 local terms energy: -244.339015 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -681.746156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.746156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746156 (E_RNA) where: Base-Base interactions energy: -457.748 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.763 local terms energy: -223.235305 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -657.317556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.317556 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -191.763 Base-Backbone interact. energy: 1.581 local terms energy: -223.379029 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.712478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712478 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.915 local terms energy: -216.883590 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -613.323322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.323322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.323322 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -180.561 Base-Backbone interact. energy: -0.228 local terms energy: -218.196400 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -449.638631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.638631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.638631 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.728 local terms energy: -179.833922 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -457.975117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975117 (E_RNA) where: Base-Base interactions energy: -280.349 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.563 local terms energy: -178.188783 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.726 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -228.728802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.728802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.728802 (E_RNA) where: Base-Base interactions energy: -80.680 where: short stacking energy: -66.771 Base-Backbone interact. energy: -0.302 local terms energy: -147.747024 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -190.723696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.723696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723696 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -50.236 Base-Backbone interact. energy: -0.632 local terms energy: -131.636718 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: 13.340 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -186.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.534048 (E_RNA) where: Base-Base interactions energy: -61.307 where: short stacking energy: -40.646 Base-Backbone interact. energy: 1.345 local terms energy: -126.572160 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 11.348 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -717.216076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.216076 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -197.059 Base-Backbone interact. energy: 0.416 local terms energy: -242.082687 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -680.883616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.883616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.883616 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -185.551 Base-Backbone interact. energy: -1.129 local terms energy: -235.472276 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -56.903 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -665.929965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.929965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.929965 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -193.018 Base-Backbone interact. energy: -1.872 local terms energy: -222.587117 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -636.679745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.679745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.679745 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -189.347 Base-Backbone interact. energy: -0.628 local terms energy: -226.522888 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -507.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937225 (E_RNA) where: Base-Base interactions energy: -312.226 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.783 local terms energy: -194.928545 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -456.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040367 (E_RNA) where: Base-Base interactions energy: -273.261 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.592 local terms energy: -182.187217 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -391.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.119397 (E_RNA) where: Base-Base interactions energy: -231.527 where: short stacking energy: -104.322 Base-Backbone interact. energy: 0.922 local terms energy: -160.514908 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -218.166057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166057 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.091 local terms energy: -129.209964 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: 7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -194.425029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.425029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.425029 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -56.968 Base-Backbone interact. energy: -1.107 local terms energy: -123.844599 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: 10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -205.175916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.175916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.175916 (E_RNA) where: Base-Base interactions energy: -68.012 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.506 local terms energy: -136.658367 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -21.016 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -718.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.089189 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -212.336 Base-Backbone interact. energy: -2.079 local terms energy: -252.625526 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -709.959183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.959183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.959183 (E_RNA) where: Base-Base interactions energy: -464.280 where: short stacking energy: -207.111 Base-Backbone interact. energy: -1.600 local terms energy: -244.078945 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -69.620 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -664.082669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.082669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.082669 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -180.376 Base-Backbone interact. energy: 0.366 local terms energy: -225.912024 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -66.452 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -645.102427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.102427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.102427 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -199.091 Base-Backbone interact. energy: 0.303 local terms energy: -234.371126 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -544.649551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649551 (E_RNA) where: Base-Base interactions energy: -344.360 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.782 local terms energy: -199.508432 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -484.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145031 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.766 local terms energy: -183.443245 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -384.438458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.438458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.438458 (E_RNA) where: Base-Base interactions energy: -224.768 where: short stacking energy: -94.945 Base-Backbone interact. energy: -1.518 local terms energy: -158.152341 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -215.824051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824051 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -61.956 Base-Backbone interact. energy: 0.403 local terms energy: -145.462689 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.909 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -253.414215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414215 (E_RNA) where: Base-Base interactions energy: -116.835 where: short stacking energy: -67.670 Base-Backbone interact. energy: -1.356 local terms energy: -135.223035 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -198.763501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.763501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.763501 (E_RNA) where: Base-Base interactions energy: -61.831 where: short stacking energy: -41.954 Base-Backbone interact. energy: 3.471 local terms energy: -140.402948 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: 5.033 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -720.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.726423 (E_RNA) where: Base-Base interactions energy: -481.127 where: short stacking energy: -219.216 Base-Backbone interact. energy: -0.401 local terms energy: -239.197641 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -714.631240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.631240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.631240 (E_RNA) where: Base-Base interactions energy: -473.679 where: short stacking energy: -206.483 Base-Backbone interact. energy: 0.227 local terms energy: -241.178700 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -673.117023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.117023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.117023 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -178.917 Base-Backbone interact. energy: -0.496 local terms energy: -216.500155 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -55.566 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -616.044711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.044711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.044711 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -188.350 Base-Backbone interact. energy: -1.384 local terms energy: -218.722047 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -58.255 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -543.327369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327369 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -160.299 Base-Backbone interact. energy: -1.240 local terms energy: -199.719356 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -497.097324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097324 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.616 local terms energy: -195.721501 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -424.438472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.438472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.438472 (E_RNA) where: Base-Base interactions energy: -246.191 where: short stacking energy: -120.420 Base-Backbone interact. energy: -1.804 local terms energy: -176.443331 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -18.687 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -255.686663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.686663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686663 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -62.723 Base-Backbone interact. energy: 1.242 local terms energy: -138.334636 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -221.740220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.740220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.740220 (E_RNA) where: Base-Base interactions energy: -75.565 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.934 local terms energy: -145.241278 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -21.601 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: 405 Temperature: 1.350000 Total energy: -184.269949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.269949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.269949 (E_RNA) where: Base-Base interactions energy: -52.910 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.755 local terms energy: -130.605795 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: 18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -721.924442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.924442 (E_RNA) where: Base-Base interactions energy: -483.986 where: short stacking energy: -207.268 Base-Backbone interact. energy: -1.088 local terms energy: -236.850143 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -701.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.991329 (E_RNA) where: Base-Base interactions energy: -478.642 where: short stacking energy: -190.496 Base-Backbone interact. energy: -1.422 local terms energy: -221.927264 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -663.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.183931 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -179.206 Base-Backbone interact. energy: 0.376 local terms energy: -223.311969 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.538849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.538849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538849 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.609 local terms energy: -218.830193 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -555.381576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381576 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -160.987 Base-Backbone interact. energy: 0.746 local terms energy: -196.864650 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.682 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -480.194973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194973 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -139.030 Base-Backbone interact. energy: -1.014 local terms energy: -193.789218 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -37.336 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -394.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.799866 (E_RNA) where: Base-Base interactions energy: -239.240 where: short stacking energy: -106.244 Base-Backbone interact. energy: -2.504 local terms energy: -153.056210 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -255.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.649335 (E_RNA) where: Base-Base interactions energy: -124.625 where: short stacking energy: -63.543 Base-Backbone interact. energy: -1.874 local terms energy: -129.150030 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: 6.903 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -257.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.583278 (E_RNA) where: Base-Base interactions energy: -116.617 where: short stacking energy: -66.516 Base-Backbone interact. energy: 0.749 local terms energy: -141.714589 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -0.816 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -185.149226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.149226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149226 (E_RNA) where: Base-Base interactions energy: -59.177 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.383 local terms energy: -125.588609 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: 8.211 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -716.256963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.256963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.256963 (E_RNA) where: Base-Base interactions energy: -466.724 where: short stacking energy: -209.941 Base-Backbone interact. energy: 0.478 local terms energy: -250.010777 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -707.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954739 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -194.375 Base-Backbone interact. energy: -1.410 local terms energy: -214.388250 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -52.613 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -659.835279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.835279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.835279 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -183.706 Base-Backbone interact. energy: -2.647 local terms energy: -222.892008 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -594.883493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883493 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -173.732 Base-Backbone interact. energy: -1.460 local terms energy: -218.730885 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -604.694333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694333 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -189.819 Base-Backbone interact. energy: -2.257 local terms energy: -202.158066 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -473.980851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.980851 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.156 local terms energy: -197.571272 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -45.786 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -389.570769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.570769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570769 (E_RNA) where: Base-Base interactions energy: -224.789 where: short stacking energy: -92.919 Base-Backbone interact. energy: 0.587 local terms energy: -165.368565 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -258.155559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155559 (E_RNA) where: Base-Base interactions energy: -99.373 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.206 local terms energy: -158.576577 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -13.090 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: 407 Temperature: 1.300000 Total energy: -261.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.805400 (E_RNA) where: Base-Base interactions energy: -113.169 where: short stacking energy: -49.370 Base-Backbone interact. energy: 0.198 local terms energy: -148.834562 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -175.372630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.372630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.372630 (E_RNA) where: Base-Base interactions energy: -51.416 where: short stacking energy: -42.889 Base-Backbone interact. energy: 4.417 local terms energy: -128.373180 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: 11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -731.344188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.344188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.344188 (E_RNA) where: Base-Base interactions energy: -490.284 where: short stacking energy: -207.399 Base-Backbone interact. energy: -1.173 local terms energy: -239.887387 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -698.907985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.907985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.907985 (E_RNA) where: Base-Base interactions energy: -453.293 where: short stacking energy: -190.814 Base-Backbone interact. energy: -0.923 local terms energy: -244.691937 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -55.733 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -600.304919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304919 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.947 local terms energy: -213.580329 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -640.565806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.565806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.565806 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -184.197 Base-Backbone interact. energy: -1.293 local terms energy: -208.941615 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -587.539354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539354 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -164.921 Base-Backbone interact. energy: 4.123 local terms energy: -214.059174 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -461.471210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.471210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471210 (E_RNA) where: Base-Base interactions energy: -274.347 where: short stacking energy: -125.204 Base-Backbone interact. energy: -2.409 local terms energy: -184.714965 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -31.734 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -386.690019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690019 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.397 local terms energy: -166.436732 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -19.476 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -218.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.712072 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -66.278 Base-Backbone interact. energy: -1.120 local terms energy: -143.983692 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -207.853531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.853531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.853531 (E_RNA) where: Base-Base interactions energy: -59.612 where: short stacking energy: -44.050 Base-Backbone interact. energy: -1.175 local terms energy: -147.065739 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -266.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.683203 (E_RNA) where: Base-Base interactions energy: -121.964 where: short stacking energy: -61.038 Base-Backbone interact. energy: 0.146 local terms energy: -144.864361 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -17.952 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -707.847538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.847538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.847538 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.840 local terms energy: -251.833985 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -685.042756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.042756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.042756 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -186.368 Base-Backbone interact. energy: -2.037 local terms energy: -213.482154 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -580.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974115 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -173.718 Base-Backbone interact. energy: -1.342 local terms energy: -195.204199 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -616.901650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.901650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.901650 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.478 local terms energy: -217.285934 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -55.245 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -595.740328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740328 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.734 local terms energy: -208.131738 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -470.210822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.210822 (E_RNA) where: Base-Base interactions energy: -292.612 where: short stacking energy: -135.302 Base-Backbone interact. energy: 0.608 local terms energy: -178.206446 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -35.070 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -377.668119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.668119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.668119 (E_RNA) where: Base-Base interactions energy: -209.421 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.415 local terms energy: -167.832295 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -20.222 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -238.043532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.043532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.043532 (E_RNA) where: Base-Base interactions energy: -103.204 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.630 local terms energy: -134.209719 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -19.433 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -186.404325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.404325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.404325 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.470 local terms energy: -135.512506 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: 12.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -264.836791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836791 (E_RNA) where: Base-Base interactions energy: -130.655 where: short stacking energy: -60.633 Base-Backbone interact. energy: -1.675 local terms energy: -132.506853 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -723.518838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.518838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.518838 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -188.077 Base-Backbone interact. energy: -0.345 local terms energy: -229.553336 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -691.591326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.591326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.591326 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -210.665 Base-Backbone interact. energy: 1.229 local terms energy: -232.806435 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -606.740383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740383 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -175.146 Base-Backbone interact. energy: 0.268 local terms energy: -205.687981 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -622.602881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.602881 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.108 local terms energy: -210.254694 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -52.141 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -586.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201620 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.931 local terms energy: -204.128861 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -58.227 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -473.840357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.840357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840357 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -136.009 Base-Backbone interact. energy: 1.369 local terms energy: -179.018173 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -378.965318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965318 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -101.133 Base-Backbone interact. energy: 3.485 local terms energy: -150.100792 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -219.038503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038503 (E_RNA) where: Base-Base interactions energy: -94.150 where: short stacking energy: -66.500 Base-Backbone interact. energy: 1.439 local terms energy: -126.327490 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -4.535 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: 410 Temperature: 1.300000 Total energy: -200.160694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.160694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.160694 (E_RNA) where: Base-Base interactions energy: -62.960 where: short stacking energy: -53.202 Base-Backbone interact. energy: -1.010 local terms energy: -136.190109 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -28.546 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -181.464145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.464145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.464145 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.507 local terms energy: -120.181561 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: 10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -724.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.849324 (E_RNA) where: Base-Base interactions energy: -494.968 where: short stacking energy: -205.965 Base-Backbone interact. energy: -1.091 local terms energy: -228.789853 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -693.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.912546 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -204.889 Base-Backbone interact. energy: -1.017 local terms energy: -245.940832 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -616.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557378 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -163.616 Base-Backbone interact. energy: -5.143 local terms energy: -227.032717 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -60.844 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -609.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114821 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.555 local terms energy: -220.753128 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -596.641021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.641021 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -167.721 Base-Backbone interact. energy: 1.913 local terms energy: -202.697811 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -408.935591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.935591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.935591 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -107.455 Base-Backbone interact. energy: -1.111 local terms energy: -156.691715 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -18.567 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -394.180746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.180746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.180746 (E_RNA) where: Base-Base interactions energy: -228.719 where: short stacking energy: -100.876 Base-Backbone interact. energy: -1.187 local terms energy: -164.274591 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -33.286 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -227.738696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.738696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.738696 (E_RNA) where: Base-Base interactions energy: -90.385 where: short stacking energy: -51.246 Base-Backbone interact. energy: 1.425 local terms energy: -138.779201 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -17.750 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -210.603175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.603175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.603175 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -57.684 Base-Backbone interact. energy: 2.908 local terms energy: -134.400266 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -180.467171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.467171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.467171 (E_RNA) where: Base-Base interactions energy: -59.914 where: short stacking energy: -46.159 Base-Backbone interact. energy: -1.037 local terms energy: -119.516380 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: 6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -727.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.726636 (E_RNA) where: Base-Base interactions energy: -496.856 where: short stacking energy: -200.302 Base-Backbone interact. energy: -0.728 local terms energy: -230.142493 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -702.081455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.081455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.081455 (E_RNA) where: Base-Base interactions energy: -462.675 where: short stacking energy: -209.176 Base-Backbone interact. energy: 0.901 local terms energy: -240.306831 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -70.136 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -644.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.166295 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -198.637 Base-Backbone interact. energy: -3.005 local terms energy: -229.273858 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -65.605 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -594.312685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.312685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312685 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -164.557 Base-Backbone interact. energy: -1.706 local terms energy: -216.283395 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -617.109196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.109196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109196 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.976 local terms energy: -201.428241 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -399.097823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.097823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.097823 (E_RNA) where: Base-Base interactions energy: -232.845 where: short stacking energy: -124.958 Base-Backbone interact. energy: -1.592 local terms energy: -164.660869 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -474.169350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169350 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -127.535 Base-Backbone interact. energy: -1.423 local terms energy: -189.814525 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -233.183317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.183317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183317 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -62.489 Base-Backbone interact. energy: 0.460 local terms energy: -138.598905 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -200.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.956661 (E_RNA) where: Base-Base interactions energy: -66.232 where: short stacking energy: -54.600 Base-Backbone interact. energy: 2.049 local terms energy: -136.772914 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -188.130264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.130264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.130264 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -36.665 Base-Backbone interact. energy: 0.037 local terms energy: -140.001332 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: 10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -724.427584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.427584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427584 (E_RNA) where: Base-Base interactions energy: -498.566 where: short stacking energy: -214.825 Base-Backbone interact. energy: -0.343 local terms energy: -225.518388 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -700.675100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.675100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.675100 (E_RNA) where: Base-Base interactions energy: -451.012 where: short stacking energy: -198.864 Base-Backbone interact. energy: -0.251 local terms energy: -249.412537 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -620.616660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616660 (E_RNA) where: Base-Base interactions energy: -390.170 where: short stacking energy: -197.351 Base-Backbone interact. energy: -1.224 local terms energy: -229.222617 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -59.896 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -604.244534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244534 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -169.977 Base-Backbone interact. energy: -1.312 local terms energy: -208.778540 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -523.383372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.383372 (E_RNA) where: Base-Base interactions energy: -336.170 where: short stacking energy: -160.663 Base-Backbone interact. energy: -1.646 local terms energy: -185.567319 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -30.186 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -511.961396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961396 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -159.745 Base-Backbone interact. energy: 1.020 local terms energy: -186.939482 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.567 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -390.440327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440327 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -99.772 Base-Backbone interact. energy: -1.342 local terms energy: -164.583173 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -16.668 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: 413 Temperature: 1.250000 Total energy: -239.608015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.608015 (E_RNA) where: Base-Base interactions energy: -97.969 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.408 local terms energy: -141.230496 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -204.886268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.886268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.886268 (E_RNA) where: Base-Base interactions energy: -74.413 where: short stacking energy: -71.520 Base-Backbone interact. energy: 0.559 local terms energy: -131.032172 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -179.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.730773 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -45.387 Base-Backbone interact. energy: -2.417 local terms energy: -121.605459 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: 8.182 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -736.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.174466 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -197.709 Base-Backbone interact. energy: -2.449 local terms energy: -235.837504 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -60.132 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -715.329983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.329983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.329983 (E_RNA) where: Base-Base interactions energy: -470.151 where: short stacking energy: -209.002 Base-Backbone interact. energy: -0.610 local terms energy: -244.568978 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -611.181106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181106 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.714 local terms energy: -212.115000 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -56.151 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -612.073304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.073304 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -171.634 Base-Backbone interact. energy: -1.012 local terms energy: -224.070884 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -60.055 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -546.740953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.740953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740953 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -159.085 Base-Backbone interact. energy: 0.804 local terms energy: -201.089468 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -40.946 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -482.865785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.865785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.865785 (E_RNA) where: Base-Base interactions energy: -288.381 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.957 local terms energy: -193.527060 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -34.348 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -394.891791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.891791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891791 (E_RNA) where: Base-Base interactions energy: -231.183 where: short stacking energy: -115.033 Base-Backbone interact. energy: -1.488 local terms energy: -162.220871 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -263.763609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763609 (E_RNA) where: Base-Base interactions energy: -121.587 where: short stacking energy: -73.933 Base-Backbone interact. energy: 2.198 local terms energy: -144.375001 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -204.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.561069 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -52.346 Base-Backbone interact. energy: -1.599 local terms energy: -135.790034 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 4.743 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -186.409313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.409313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.409313 (E_RNA) where: Base-Base interactions energy: -84.579 where: short stacking energy: -39.922 Base-Backbone interact. energy: 2.347 local terms energy: -104.177220 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: 11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -725.519599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.519599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.519599 (E_RNA) where: Base-Base interactions energy: -485.798 where: short stacking energy: -195.175 Base-Backbone interact. energy: -2.492 local terms energy: -237.229592 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -60.618 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -709.244941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.244941 (E_RNA) where: Base-Base interactions energy: -461.067 where: short stacking energy: -196.547 Base-Backbone interact. energy: -1.033 local terms energy: -247.144390 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -67.102 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -641.347267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.347267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.347267 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -182.028 Base-Backbone interact. energy: -0.375 local terms energy: -220.365865 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -56.149 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: 415 Temperature: 1.050000 Total energy: -580.017763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017763 (E_RNA) where: Base-Base interactions energy: -371.455 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.417 local terms energy: -208.145881 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -594.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291954 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -186.196 Base-Backbone interact. energy: -1.833 local terms energy: -211.390465 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -523.702111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702111 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -148.635 Base-Backbone interact. energy: 0.100 local terms energy: -207.204942 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -54.710 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -360.166103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166103 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -96.074 Base-Backbone interact. energy: -1.421 local terms energy: -168.668968 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -282.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.174693 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -71.647 Base-Backbone interact. energy: 0.724 local terms energy: -146.025551 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -3.089 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -197.587398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.587398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.587398 (E_RNA) where: Base-Base interactions energy: -79.346 where: short stacking energy: -52.120 Base-Backbone interact. energy: -1.306 local terms energy: -116.935355 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: 2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -182.819195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.819195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.819195 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -44.733 Base-Backbone interact. energy: -1.647 local terms energy: -110.860503 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -732.613863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.613863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.613863 (E_RNA) where: Base-Base interactions energy: -505.785 where: short stacking energy: -198.539 Base-Backbone interact. energy: -1.628 local terms energy: -225.200860 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -688.365730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.365730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.365730 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -202.621 Base-Backbone interact. energy: -0.477 local terms energy: -250.041929 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -630.005029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.005029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.005029 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -165.265 Base-Backbone interact. energy: -1.092 local terms energy: -212.684475 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -570.314524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314524 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.339 local terms energy: -213.418401 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -572.979447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979447 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.243 local terms energy: -209.401632 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -492.699317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699317 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -155.941 Base-Backbone interact. energy: -2.244 local terms energy: -177.370640 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -43.475 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -346.009357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.009357 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -106.657 Base-Backbone interact. energy: 0.403 local terms energy: -150.397255 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -274.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.585482 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -73.807 Base-Backbone interact. energy: 0.427 local terms energy: -140.365306 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -213.657465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657465 (E_RNA) where: Base-Base interactions energy: -89.817 where: short stacking energy: -48.830 Base-Backbone interact. energy: 3.131 local terms energy: -126.971285 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: 11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -201.906985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.906985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.906985 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.542 local terms energy: -126.470587 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: 10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -728.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.845151 (E_RNA) where: Base-Base interactions energy: -500.255 where: short stacking energy: -200.000 Base-Backbone interact. energy: -1.423 local terms energy: -227.166551 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -59.621 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -694.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444608 (E_RNA) where: Base-Base interactions energy: -470.846 where: short stacking energy: -198.374 Base-Backbone interact. energy: 2.754 local terms energy: -226.352809 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -65.395 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -660.241862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.241862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.241862 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -186.836 Base-Backbone interact. energy: 1.168 local terms energy: -210.052290 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -594.469631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469631 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -179.720 Base-Backbone interact. energy: -0.137 local terms energy: -223.368972 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -535.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596935 (E_RNA) where: Base-Base interactions energy: -333.393 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.300 local terms energy: -201.904250 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -480.856937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.856937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.856937 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.499 local terms energy: -182.544358 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -305.091094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091094 (E_RNA) where: Base-Base interactions energy: -157.650 where: short stacking energy: -96.833 Base-Backbone interact. energy: -1.095 local terms energy: -146.346195 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -218.559500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.559500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.559500 (E_RNA) where: Base-Base interactions energy: -95.124 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.918 local terms energy: -122.517630 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: 6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -282.902072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902072 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.789 local terms energy: -139.625070 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -190.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040957 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -37.380 Base-Backbone interact. energy: 1.672 local terms energy: -130.101425 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -26.414 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -733.722782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.722782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.722782 (E_RNA) where: Base-Base interactions energy: -487.828 where: short stacking energy: -223.773 Base-Backbone interact. energy: -1.001 local terms energy: -244.893415 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -73.328 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -718.646194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.646194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.646194 (E_RNA) where: Base-Base interactions energy: -471.620 where: short stacking energy: -192.055 Base-Backbone interact. energy: -2.999 local terms energy: -244.027223 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -670.149195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.149195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.149195 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -184.308 Base-Backbone interact. energy: 0.177 local terms energy: -223.617428 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -59.470 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -625.412381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.412381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.412381 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -190.343 Base-Backbone interact. energy: 0.200 local terms energy: -234.421740 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -57.098 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -529.520813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.520813 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.748 local terms energy: -197.591660 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -39.727 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -488.493677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.493677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.493677 (E_RNA) where: Base-Base interactions energy: -309.699 where: short stacking energy: -135.131 Base-Backbone interact. energy: -1.392 local terms energy: -177.402710 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -299.846535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.846535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846535 (E_RNA) where: Base-Base interactions energy: -137.494 where: short stacking energy: -86.757 Base-Backbone interact. energy: -1.947 local terms energy: -160.404825 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -203.806806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.806806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806806 (E_RNA) where: Base-Base interactions energy: -56.708 where: short stacking energy: -44.632 Base-Backbone interact. energy: -0.803 local terms energy: -146.295904 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -217.576704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.576704 (E_RNA) where: Base-Base interactions energy: -77.253 where: short stacking energy: -59.663 Base-Backbone interact. energy: 0.627 local terms energy: -140.950773 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -219.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.392021 (E_RNA) where: Base-Base interactions energy: -80.105 where: short stacking energy: -47.885 Base-Backbone interact. energy: 0.565 local terms energy: -139.852570 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -714.292167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.292167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.292167 (E_RNA) where: Base-Base interactions energy: -459.305 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.447 local terms energy: -254.539891 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -716.524898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.524898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.524898 (E_RNA) where: Base-Base interactions energy: -488.325 where: short stacking energy: -192.849 Base-Backbone interact. energy: -2.468 local terms energy: -225.731130 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -57.664 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -634.435051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.435051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.435051 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -177.372 Base-Backbone interact. energy: 0.514 local terms energy: -226.126530 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -629.034968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.034968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034968 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -189.325 Base-Backbone interact. energy: -0.818 local terms energy: -238.988830 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -64.624 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -521.955646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955646 (E_RNA) where: Base-Base interactions energy: -319.557 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.657 local terms energy: -201.741691 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -496.126598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.126598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126598 (E_RNA) where: Base-Base interactions energy: -310.785 where: short stacking energy: -143.516 Base-Backbone interact. energy: 1.783 local terms energy: -187.124595 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -316.718995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.718995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.718995 (E_RNA) where: Base-Base interactions energy: -157.825 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.060 local terms energy: -158.833963 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -252.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.671869 (E_RNA) where: Base-Base interactions energy: -116.560 where: short stacking energy: -70.407 Base-Backbone interact. energy: 0.123 local terms energy: -136.234886 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -205.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.405291 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -59.422 Base-Backbone interact. energy: -1.280 local terms energy: -125.781880 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -21.574 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -197.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.002755 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -66.929 Base-Backbone interact. energy: 0.095 local terms energy: -121.763379 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -739.584100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.584100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.584100 (E_RNA) where: Base-Base interactions energy: -495.941 where: short stacking energy: -208.946 Base-Backbone interact. energy: -0.959 local terms energy: -242.684543 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -706.289431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.289431 (E_RNA) where: Base-Base interactions energy: -481.591 where: short stacking energy: -207.720 Base-Backbone interact. energy: -1.131 local terms energy: -223.566968 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -66.433 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -665.427067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.427067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.427067 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -183.683 Base-Backbone interact. energy: -2.198 local terms energy: -217.757702 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -623.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.080948 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -190.331 Base-Backbone interact. energy: -2.200 local terms energy: -228.045302 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -60.819 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -541.783719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783719 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -159.911 Base-Backbone interact. energy: -1.338 local terms energy: -217.554370 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -480.189528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.189528 (E_RNA) where: Base-Base interactions energy: -281.124 where: short stacking energy: -143.997 Base-Backbone interact. energy: -2.681 local terms energy: -196.384363 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -311.267558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267558 (E_RNA) where: Base-Base interactions energy: -138.490 where: short stacking energy: -89.854 Base-Backbone interact. energy: -1.152 local terms energy: -171.625291 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -233.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538162 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -74.807 Base-Backbone interact. energy: 0.257 local terms energy: -126.057392 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -210.869520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.869520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.869520 (E_RNA) where: Base-Base interactions energy: -75.798 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.742 local terms energy: -134.328724 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -193.401362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401362 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -53.917 Base-Backbone interact. energy: 1.717 local terms energy: -117.610968 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -736.578369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.578369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.578369 (E_RNA) where: Base-Base interactions energy: -500.696 where: short stacking energy: -187.502 Base-Backbone interact. energy: -1.633 local terms energy: -234.249302 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -708.181392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.181392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181392 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -215.480 Base-Backbone interact. energy: -0.197 local terms energy: -239.413137 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -70.921 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -637.815846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.815846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.815846 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -176.546 Base-Backbone interact. energy: -1.683 local terms energy: -214.380401 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -558.779854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779854 (E_RNA) where: Base-Base interactions energy: -347.631 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.206 local terms energy: -210.943092 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -612.007488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.007488 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -178.422 Base-Backbone interact. energy: -1.355 local terms energy: -229.556708 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -61.402 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -437.903944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.903944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.903944 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.341 local terms energy: -184.766976 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -26.540 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -291.783368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.783368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.783368 (E_RNA) where: Base-Base interactions energy: -130.412 where: short stacking energy: -77.512 Base-Backbone interact. energy: -1.011 local terms energy: -160.359796 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -8.576 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -228.880447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.880447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.880447 (E_RNA) where: Base-Base interactions energy: -77.647 where: short stacking energy: -73.373 Base-Backbone interact. energy: 0.776 local terms energy: -152.009893 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -217.136991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.136991 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -39.892 Base-Backbone interact. energy: 2.879 local terms energy: -137.693822 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.951 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -184.495173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.495173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.495173 (E_RNA) where: Base-Base interactions energy: -65.425 where: short stacking energy: -57.459 Base-Backbone interact. energy: 0.410 local terms energy: -119.479910 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: 2.334 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -736.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.802051 (E_RNA) where: Base-Base interactions energy: -495.042 where: short stacking energy: -200.750 Base-Backbone interact. energy: -1.137 local terms energy: -240.622961 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -706.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.773283 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.800 local terms energy: -233.977280 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -69.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -660.770835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.770835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.770835 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.687 local terms energy: -227.020637 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -547.594494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594494 (E_RNA) where: Base-Base interactions energy: -340.362 where: short stacking energy: -169.426 Base-Backbone interact. energy: -1.104 local terms energy: -206.128491 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -593.622443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622443 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.509 local terms energy: -215.905478 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -58.382 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -465.558262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.558262 (E_RNA) where: Base-Base interactions energy: -276.434 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.531 local terms energy: -188.593213 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -32.535 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -280.871559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871559 (E_RNA) where: Base-Base interactions energy: -127.972 where: short stacking energy: -82.853 Base-Backbone interact. energy: 2.101 local terms energy: -155.000470 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -202.308575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.308575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.308575 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.543 local terms energy: -134.104029 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -14.500 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -221.389603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.389603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389603 (E_RNA) where: Base-Base interactions energy: -94.186 where: short stacking energy: -58.813 Base-Backbone interact. energy: 2.114 local terms energy: -129.317360 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -23.757 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -179.638592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638592 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.877 local terms energy: -128.866487 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -715.690363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.690363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.690363 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -188.704 Base-Backbone interact. energy: -1.830 local terms energy: -243.938859 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -717.951167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.951167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.951167 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.642 local terms energy: -245.170821 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -645.326211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.326211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.326211 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -170.086 Base-Backbone interact. energy: -1.903 local terms energy: -220.534091 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -603.516111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.516111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516111 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.036 local terms energy: -226.440808 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -583.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130913 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.719 local terms energy: -215.874087 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -52.919 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -472.790898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790898 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.999 local terms energy: -182.448682 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -25.679 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -291.965460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.965460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.965460 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.809 local terms energy: -157.815053 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -217.019863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.019863 (E_RNA) where: Base-Base interactions energy: -70.754 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.389 local terms energy: -145.877069 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -203.888483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.888483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.888483 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -44.515 Base-Backbone interact. energy: 1.591 local terms energy: -142.338495 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -18.558 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -181.423260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.423260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.423260 (E_RNA) where: Base-Base interactions energy: -70.044 where: short stacking energy: -50.179 Base-Backbone interact. energy: 1.261 local terms energy: -112.640775 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: 5.182 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -746.588639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.588639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.588639 (E_RNA) where: Base-Base interactions energy: -479.791 where: short stacking energy: -212.120 Base-Backbone interact. energy: -0.370 local terms energy: -266.427942 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -704.261125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.261125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.261125 (E_RNA) where: Base-Base interactions energy: -459.142 where: short stacking energy: -187.723 Base-Backbone interact. energy: 0.406 local terms energy: -245.525092 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -67.051 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: 424 Temperature: 1.000000 Total energy: -631.259530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.259530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.259530 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -200.331 Base-Backbone interact. energy: -0.088 local terms energy: -223.712011 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -635.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.265007 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -164.956 Base-Backbone interact. energy: -1.101 local terms energy: -224.108901 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -56.924 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.031040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031040 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -165.954 Base-Backbone interact. energy: 1.936 local terms energy: -218.815885 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -50.614 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -449.701639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.701639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.701639 (E_RNA) where: Base-Base interactions energy: -267.467 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.188 local terms energy: -182.046507 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -34.964 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -324.050590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.050590 (E_RNA) where: Base-Base interactions energy: -154.720 where: short stacking energy: -109.440 Base-Backbone interact. energy: -0.357 local terms energy: -168.972879 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -200.243265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.243265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.243265 (E_RNA) where: Base-Base interactions energy: -59.503 where: short stacking energy: -43.584 Base-Backbone interact. energy: 0.773 local terms energy: -141.513060 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: 11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -222.051087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.051087 (E_RNA) where: Base-Base interactions energy: -100.268 where: short stacking energy: -51.735 Base-Backbone interact. energy: -1.455 local terms energy: -120.328861 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -196.581805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.581805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.581805 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -62.903 Base-Backbone interact. energy: 0.121 local terms energy: -104.982063 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: 14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -723.715076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.715076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.715076 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.997 local terms energy: -250.356092 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -710.616264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.616264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.616264 (E_RNA) where: Base-Base interactions energy: -471.087 where: short stacking energy: -202.537 Base-Backbone interact. energy: -0.919 local terms energy: -238.610132 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -66.311 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -631.308703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.308703 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -190.177 Base-Backbone interact. energy: -0.592 local terms energy: -225.936169 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -54.277 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -629.492702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.492702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.492702 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.730 local terms energy: -227.939340 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -621.617632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.617632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.617632 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.770 local terms energy: -210.866457 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -447.062761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.062761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.062761 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -121.164 Base-Backbone interact. energy: 1.725 local terms energy: -172.793983 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -300.123639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.123639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.123639 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -84.475 Base-Backbone interact. energy: 1.721 local terms energy: -148.606134 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -302.554490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.554490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.554490 (E_RNA) where: Base-Base interactions energy: -152.594 where: short stacking energy: -79.208 Base-Backbone interact. energy: -0.263 local terms energy: -149.697292 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -198.605256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.605256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.605256 (E_RNA) where: Base-Base interactions energy: -77.409 where: short stacking energy: -64.221 Base-Backbone interact. energy: 1.400 local terms energy: -122.596609 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -201.024268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.024268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.024268 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.727 local terms energy: -141.651861 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -730.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.047185 (E_RNA) where: Base-Base interactions energy: -481.860 where: short stacking energy: -210.832 Base-Backbone interact. energy: -2.769 local terms energy: -245.418469 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -711.902613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.902613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.902613 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -208.197 Base-Backbone interact. energy: 0.509 local terms energy: -221.712307 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -62.160 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -642.572939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.572939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.572939 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -182.839 Base-Backbone interact. energy: -0.299 local terms energy: -214.483602 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -50.789 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -607.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209879 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -161.836 Base-Backbone interact. energy: 1.343 local terms energy: -203.735881 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -32.187 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -595.797082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797082 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -174.382 Base-Backbone interact. energy: -2.270 local terms energy: -201.417885 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -436.479990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.479990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.479990 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -123.444 Base-Backbone interact. energy: -2.737 local terms energy: -174.907599 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -29.425 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -351.317236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.317236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.317236 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -92.045 Base-Backbone interact. energy: -1.830 local terms energy: -139.889672 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -276.651247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.651247 (E_RNA) where: Base-Base interactions energy: -134.461 where: short stacking energy: -77.404 Base-Backbone interact. energy: -1.132 local terms energy: -141.057895 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -198.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.426324 (E_RNA) where: Base-Base interactions energy: -75.137 where: short stacking energy: -69.740 Base-Backbone interact. energy: 1.748 local terms energy: -125.036884 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -208.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.301830 (E_RNA) where: Base-Base interactions energy: -73.372 where: short stacking energy: -52.289 Base-Backbone interact. energy: 0.572 local terms energy: -135.501378 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -717.917709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.917709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.917709 (E_RNA) where: Base-Base interactions energy: -464.272 where: short stacking energy: -216.089 Base-Backbone interact. energy: -1.293 local terms energy: -252.352871 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -703.595148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.595148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.595148 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -219.129 Base-Backbone interact. energy: -0.509 local terms energy: -225.530698 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -65.335 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -645.395393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.395393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.395393 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.161 local terms energy: -243.221317 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -62.147 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -628.120824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.120824 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -173.295 Base-Backbone interact. energy: 0.038 local terms energy: -214.966553 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -54.086 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -593.315840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315840 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -184.283 Base-Backbone interact. energy: -1.546 local terms energy: -208.346236 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -477.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.134205 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -127.399 Base-Backbone interact. energy: -2.103 local terms energy: -195.873431 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -316.683998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.683998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.683998 (E_RNA) where: Base-Base interactions energy: -153.528 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.283 local terms energy: -162.873647 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -228.222571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.222571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222571 (E_RNA) where: Base-Base interactions energy: -92.121 where: short stacking energy: -64.764 Base-Backbone interact. energy: -1.793 local terms energy: -134.308681 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: 6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -254.272231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.272231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.272231 (E_RNA) where: Base-Base interactions energy: -114.795 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.463 local terms energy: -139.014567 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -177.712021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.712021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.712021 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.384 local terms energy: -130.294277 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -742.125418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.125418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.125418 (E_RNA) where: Base-Base interactions energy: -492.318 where: short stacking energy: -207.667 Base-Backbone interact. energy: -1.851 local terms energy: -247.956556 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -686.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.798338 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.740 local terms energy: -229.307780 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -626.491627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.491627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.491627 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -178.732 Base-Backbone interact. energy: 1.037 local terms energy: -220.569307 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -52.586 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -605.126125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126125 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -174.974 Base-Backbone interact. energy: -1.605 local terms energy: -207.083714 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -572.275989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275989 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -178.911 Base-Backbone interact. energy: 0.192 local terms energy: -208.101562 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.046 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -475.883346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.883346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883346 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.908 local terms energy: -191.599818 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -291.627698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.627698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.627698 (E_RNA) where: Base-Base interactions energy: -154.616 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.954 local terms energy: -136.057707 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -5.316 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -304.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822829 (E_RNA) where: Base-Base interactions energy: -157.597 where: short stacking energy: -91.449 Base-Backbone interact. energy: -0.264 local terms energy: -146.961478 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -191.158506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.158506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.158506 (E_RNA) where: Base-Base interactions energy: -69.338 where: short stacking energy: -57.916 Base-Backbone interact. energy: -0.849 local terms energy: -120.971983 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -240.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.963161 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -70.592 Base-Backbone interact. energy: 0.641 local terms energy: -132.040875 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -13.759 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -735.490201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.490201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490201 (E_RNA) where: Base-Base interactions energy: -490.212 where: short stacking energy: -214.007 Base-Backbone interact. energy: -0.168 local terms energy: -245.110209 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -690.368555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.368555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.368555 (E_RNA) where: Base-Base interactions energy: -462.438 where: short stacking energy: -201.069 Base-Backbone interact. energy: -0.374 local terms energy: -227.556911 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -642.900884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900884 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -185.842 Base-Backbone interact. energy: -1.881 local terms energy: -225.519273 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -627.768012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.768012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768012 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.714 local terms energy: -228.939145 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -599.888407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888407 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.797 local terms energy: -203.648775 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -454.573279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.573279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.573279 (E_RNA) where: Base-Base interactions energy: -277.481 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.163 local terms energy: -176.929326 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -309.355784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.355784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.355784 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -76.932 Base-Backbone interact. energy: 0.053 local terms energy: -177.730357 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -12.022 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -301.417498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.417498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.417498 (E_RNA) where: Base-Base interactions energy: -157.269 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.190 local terms energy: -143.957771 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -199.238181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.238181 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.645 local terms energy: -131.795488 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: 6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -251.309733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.309733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.309733 (E_RNA) where: Base-Base interactions energy: -107.364 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.364 local terms energy: -143.581312 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -714.620736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.620736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.620736 (E_RNA) where: Base-Base interactions energy: -470.261 where: short stacking energy: -206.282 Base-Backbone interact. energy: -1.941 local terms energy: -242.419382 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -703.512633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.512633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.512633 (E_RNA) where: Base-Base interactions energy: -466.817 where: short stacking energy: -194.659 Base-Backbone interact. energy: -0.437 local terms energy: -236.259195 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -648.207174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.207174 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -194.734 Base-Backbone interact. energy: -0.173 local terms energy: -224.390629 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -58.433 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -619.546926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.546926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.546926 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -184.503 Base-Backbone interact. energy: -0.493 local terms energy: -199.477006 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -604.108296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108296 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -178.355 Base-Backbone interact. energy: 0.757 local terms energy: -210.349008 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -54.710 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -566.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377098 (E_RNA) where: Base-Base interactions energy: -370.766 where: short stacking energy: -162.442 Base-Backbone interact. energy: -1.703 local terms energy: -193.907608 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -294.080045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080045 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -85.005 Base-Backbone interact. energy: -3.287 local terms energy: -139.345382 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -317.366280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.366280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366280 (E_RNA) where: Base-Base interactions energy: -169.787 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.437 local terms energy: -147.141989 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -215.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.707077 (E_RNA) where: Base-Base interactions energy: -91.869 where: short stacking energy: -51.391 Base-Backbone interact. energy: 2.556 local terms energy: -126.393573 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -17.196 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -178.938522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.938522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.938522 (E_RNA) where: Base-Base interactions energy: -55.623 where: short stacking energy: -29.130 Base-Backbone interact. energy: 3.295 local terms energy: -126.610312 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: 15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -730.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.331641 (E_RNA) where: Base-Base interactions energy: -469.795 where: short stacking energy: -216.718 Base-Backbone interact. energy: -0.334 local terms energy: -260.202686 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -702.432358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.432358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.432358 (E_RNA) where: Base-Base interactions energy: -451.333 where: short stacking energy: -209.856 Base-Backbone interact. energy: -0.524 local terms energy: -250.575605 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -677.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.222433 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -200.092 Base-Backbone interact. energy: -1.340 local terms energy: -244.246480 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -634.226482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.226482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.226482 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -158.286 Base-Backbone interact. energy: -1.013 local terms energy: -214.301673 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -55.317 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -554.531123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531123 (E_RNA) where: Base-Base interactions energy: -353.737 where: short stacking energy: -151.122 Base-Backbone interact. energy: -1.542 local terms energy: -199.252802 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -572.037387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037387 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.993 local terms energy: -209.577591 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -49.092 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -324.916134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.916134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.916134 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -83.410 Base-Backbone interact. energy: 1.098 local terms energy: -160.676044 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -8.533 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -314.014428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.014428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014428 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -95.000 Base-Backbone interact. energy: 1.221 local terms energy: -153.973770 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -193.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.345496 (E_RNA) where: Base-Base interactions energy: -56.854 where: short stacking energy: -48.288 Base-Backbone interact. energy: -1.262 local terms energy: -135.229827 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: 6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -191.643327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643327 (E_RNA) where: Base-Base interactions energy: -62.623 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.748 local terms energy: -128.272554 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -27.963 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -722.908513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.908513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.908513 (E_RNA) where: Base-Base interactions energy: -471.018 where: short stacking energy: -211.137 Base-Backbone interact. energy: -1.147 local terms energy: -250.743272 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -71.666 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: 432 Temperature: 0.950000 Total energy: -693.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.271578 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -196.825 Base-Backbone interact. energy: -0.885 local terms energy: -252.715743 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -69.763 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -659.381422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.381422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.381422 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.401 local terms energy: -236.660369 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -62.489 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -616.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.737456 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -166.855 Base-Backbone interact. energy: -1.470 local terms energy: -203.771765 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -565.008745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008745 (E_RNA) where: Base-Base interactions energy: -348.768 where: short stacking energy: -164.919 Base-Backbone interact. energy: 1.220 local terms energy: -217.460647 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -508.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.159817 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.120 local terms energy: -195.662590 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -371.363466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.363466 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.296 local terms energy: -160.502683 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -305.198074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.198074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.198074 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.632 local terms energy: -154.729441 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -10.274 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -193.950559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.950559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.950559 (E_RNA) where: Base-Base interactions energy: -72.176 where: short stacking energy: -48.105 Base-Backbone interact. energy: 2.545 local terms energy: -124.319230 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: 6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -186.349306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.349306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.349306 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.853 local terms energy: -115.569498 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: 6.076 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -711.656608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.656608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.656608 (E_RNA) where: Base-Base interactions energy: -473.536 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.049 local terms energy: -238.071114 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -70.999 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -656.379681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.379681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.379681 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -177.091 Base-Backbone interact. energy: -1.458 local terms energy: -235.123694 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -61.098 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -694.470353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.470353 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -204.466 Base-Backbone interact. energy: 2.904 local terms energy: -230.521814 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -640.157492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.157492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157492 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -175.761 Base-Backbone interact. energy: 3.542 local terms energy: -218.397793 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -53.250 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -551.906537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906537 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.808 local terms energy: -211.445692 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -39.411 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -503.145590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.145590 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.252 local terms energy: -186.503324 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -41.349 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -379.894228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.894228 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -107.923 Base-Backbone interact. energy: -2.258 local terms energy: -152.573433 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -256.277096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277096 (E_RNA) where: Base-Base interactions energy: -131.449 where: short stacking energy: -68.873 Base-Backbone interact. energy: 0.311 local terms energy: -125.139225 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -209.129360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129360 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -52.052 Base-Backbone interact. energy: -1.068 local terms energy: -142.595855 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -26.572 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -204.025866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.025866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.025866 (E_RNA) where: Base-Base interactions energy: -68.652 where: short stacking energy: -55.809 Base-Backbone interact. energy: 2.246 local terms energy: -137.619629 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 3.328 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -723.394047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.394047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.394047 (E_RNA) where: Base-Base interactions energy: -474.658 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.530 local terms energy: -248.205971 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -638.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.611289 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -194.229 Base-Backbone interact. energy: -1.864 local terms energy: -224.236922 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -58.251 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -687.389206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.389206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.389206 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -190.635 Base-Backbone interact. energy: -1.069 local terms energy: -228.361815 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -62.075 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -631.142914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.142914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.142914 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -179.762 Base-Backbone interact. energy: 0.738 local terms energy: -225.775546 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -559.755979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755979 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -156.653 Base-Backbone interact. energy: -1.316 local terms energy: -206.977908 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -49.474 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -522.450597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450597 (E_RNA) where: Base-Base interactions energy: -319.909 where: short stacking energy: -158.208 Base-Backbone interact. energy: -1.591 local terms energy: -200.950463 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -419.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.054078 (E_RNA) where: Base-Base interactions energy: -246.122 where: short stacking energy: -101.748 Base-Backbone interact. energy: -1.634 local terms energy: -171.297817 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -26.327 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -254.196202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.196202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.196202 (E_RNA) where: Base-Base interactions energy: -84.970 where: short stacking energy: -63.067 Base-Backbone interact. energy: -1.348 local terms energy: -167.878790 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -198.825831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825831 (E_RNA) where: Base-Base interactions energy: -55.649 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.181 local terms energy: -142.996176 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: 5.253 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -175.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.065128 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -30.724 Base-Backbone interact. energy: -0.383 local terms energy: -130.382666 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: 10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -726.621348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.621348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.621348 (E_RNA) where: Base-Base interactions energy: -487.415 where: short stacking energy: -225.182 Base-Backbone interact. energy: -1.276 local terms energy: -237.930629 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -73.061 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: 435 Temperature: 0.950000 Total energy: -681.840656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.840656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.840656 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -197.951 Base-Backbone interact. energy: -0.412 local terms energy: -238.098938 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -633.346138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.346138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346138 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -191.474 Base-Backbone interact. energy: -1.114 local terms energy: -232.305271 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -616.889893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.889893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.889893 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -169.510 Base-Backbone interact. energy: 1.333 local terms energy: -217.933214 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -58.922 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -555.269753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269753 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.067 local terms energy: -203.406964 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -24.233 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -533.287278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287278 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -158.687 Base-Backbone interact. energy: 2.436 local terms energy: -193.635602 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -413.358567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.358567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.358567 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -105.921 Base-Backbone interact. energy: 0.655 local terms energy: -172.920236 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -239.426703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.426703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.426703 (E_RNA) where: Base-Base interactions energy: -103.916 where: short stacking energy: -59.279 Base-Backbone interact. energy: 3.033 local terms energy: -138.543403 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -242.950820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950820 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.537 local terms energy: -138.119780 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -6.412 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -185.610348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.610348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.610348 (E_RNA) where: Base-Base interactions energy: -56.135 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.375 local terms energy: -129.100237 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: 5.929 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -719.547132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547132 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.948 local terms energy: -231.109274 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -693.810997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.810997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.810997 (E_RNA) where: Base-Base interactions energy: -448.591 where: short stacking energy: -195.241 Base-Backbone interact. energy: -0.906 local terms energy: -244.314345 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -628.264142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.264142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.264142 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -176.825 Base-Backbone interact. energy: -2.677 local terms energy: -223.037042 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -639.404652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.404652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.404652 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -191.693 Base-Backbone interact. energy: -1.978 local terms energy: -227.106566 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -553.359242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359242 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.111 local terms energy: -188.472363 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -33.149 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -547.031981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031981 (E_RNA) where: Base-Base interactions energy: -340.050 where: short stacking energy: -164.143 Base-Backbone interact. energy: -1.981 local terms energy: -205.000853 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -408.734284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.734284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.734284 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -117.823 Base-Backbone interact. energy: 0.720 local terms energy: -170.411143 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -19.054 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -226.006407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.006407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.006407 (E_RNA) where: Base-Base interactions energy: -99.657 where: short stacking energy: -43.206 Base-Backbone interact. energy: -1.734 local terms energy: -124.615966 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: 8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -289.170651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170651 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.546 local terms energy: -144.781802 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -190.512025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.512025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.512025 (E_RNA) where: Base-Base interactions energy: -52.904 where: short stacking energy: -49.456 Base-Backbone interact. energy: -1.419 local terms energy: -136.189202 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -727.098655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.098655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.098655 (E_RNA) where: Base-Base interactions energy: -498.296 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.357 local terms energy: -228.445343 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -704.502851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.502851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.502851 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.500 local terms energy: -241.684931 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -640.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.530533 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -192.942 Base-Backbone interact. energy: -1.322 local terms energy: -221.744358 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -57.235 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -626.059158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.059158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.059158 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -181.661 Base-Backbone interact. energy: -1.312 local terms energy: -227.732487 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -603.066299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066299 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.679 local terms energy: -221.820677 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -545.095524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095524 (E_RNA) where: Base-Base interactions energy: -335.718 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.787 local terms energy: -208.590941 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -386.378493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378493 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.287 local terms energy: -165.518257 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -19.593 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -298.160244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160244 (E_RNA) where: Base-Base interactions energy: -146.495 where: short stacking energy: -78.779 Base-Backbone interact. energy: -2.047 local terms energy: -149.618246 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -198.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491671 (E_RNA) where: Base-Base interactions energy: -66.805 where: short stacking energy: -52.345 Base-Backbone interact. energy: 0.278 local terms energy: -131.964660 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -2.340 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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -175.607024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.607024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.607024 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -48.196 Base-Backbone interact. energy: 0.183 local terms energy: -121.482532 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -723.397338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.397338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.397338 (E_RNA) where: Base-Base interactions energy: -480.151 where: short stacking energy: -201.150 Base-Backbone interact. energy: -2.633 local terms energy: -240.613109 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -695.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.054199 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -208.474 Base-Backbone interact. energy: -0.945 local terms energy: -234.940119 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -614.512148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.512148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512148 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.858 local terms energy: -217.915271 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -53.564 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -635.993881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.993881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.993881 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -182.545 Base-Backbone interact. energy: -2.298 local terms energy: -232.287732 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -65.111 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -578.679446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679446 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.542 local terms energy: -194.054863 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -516.981910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981910 (E_RNA) where: Base-Base interactions energy: -309.955 where: short stacking energy: -151.984 Base-Backbone interact. energy: -1.181 local terms energy: -205.845836 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -412.791367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791367 (E_RNA) where: Base-Base interactions energy: -241.625 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.254 local terms energy: -170.911759 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -26.865 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -230.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.721164 (E_RNA) where: Base-Base interactions energy: -105.379 where: short stacking energy: -56.547 Base-Backbone interact. energy: 1.257 local terms energy: -126.598734 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 11.828 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -193.139874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.139874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.139874 (E_RNA) where: Base-Base interactions energy: -66.707 where: short stacking energy: -49.251 Base-Backbone interact. energy: -1.226 local terms energy: -125.207082 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: 8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -187.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.716327 (E_RNA) where: Base-Base interactions energy: -69.822 where: short stacking energy: -45.973 Base-Backbone interact. energy: 1.453 local terms energy: -119.347061 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: 5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -721.262930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.262930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.262930 (E_RNA) where: Base-Base interactions energy: -475.368 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.518 local terms energy: -245.376334 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -690.053757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.053757 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -195.279 Base-Backbone interact. energy: 0.538 local terms energy: -249.806171 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -70.673 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -634.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346318 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -173.492 Base-Backbone interact. energy: 0.687 local terms energy: -217.655729 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -610.111161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111161 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -172.611 Base-Backbone interact. energy: -1.522 local terms energy: -214.653434 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.562661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562661 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.433 local terms energy: -205.514438 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.753523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753523 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -158.774 Base-Backbone interact. energy: -1.480 local terms energy: -190.101023 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -38.669 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -404.990003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.990003 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.637 local terms energy: -147.741665 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -14.127 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -211.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.732987 (E_RNA) where: Base-Base interactions energy: -67.778 where: short stacking energy: -60.225 Base-Backbone interact. energy: -1.992 local terms energy: -141.963104 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -209.363988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363988 (E_RNA) where: Base-Base interactions energy: -80.359 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.825 local terms energy: -128.179784 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: 7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -199.234198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.234198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.234198 (E_RNA) where: Base-Base interactions energy: -61.911 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.020 local terms energy: -137.303791 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -4.219 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -722.873046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.873046 (E_RNA) where: Base-Base interactions energy: -484.145 where: short stacking energy: -211.014 Base-Backbone interact. energy: -1.302 local terms energy: -237.425991 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -60.633 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -693.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.324393 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -198.932 Base-Backbone interact. energy: -0.933 local terms energy: -236.601464 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -64.224 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -620.746892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.746892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.746892 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.386 local terms energy: -212.347549 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -574.903919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903919 (E_RNA) where: Base-Base interactions energy: -351.827 where: short stacking energy: -151.610 Base-Backbone interact. energy: -1.414 local terms energy: -221.663699 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -53.550 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -600.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010438 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -181.384 Base-Backbone interact. energy: 0.437 local terms energy: -218.737178 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -60.105 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -569.218753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218753 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -161.259 Base-Backbone interact. energy: 2.024 local terms energy: -186.534523 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -386.977801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.977801 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -112.478 Base-Backbone interact. energy: 0.110 local terms energy: -156.866192 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -24.400 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: 440 Temperature: 1.250000 Total energy: -208.009369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.009369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.009369 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -52.205 Base-Backbone interact. energy: -0.197 local terms energy: -155.907363 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -8.513 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: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -203.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.136738 (E_RNA) where: Base-Base interactions energy: -79.759 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.079 local terms energy: -123.299255 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -175.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.426404 (E_RNA) where: Base-Base interactions energy: -60.638 where: short stacking energy: -33.214 Base-Backbone interact. energy: 1.811 local terms energy: -116.599552 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: 11.905 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -726.412072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.412072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.412072 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -209.371 Base-Backbone interact. energy: -0.782 local terms energy: -241.518232 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -696.057249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.057249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.057249 (E_RNA) where: Base-Base interactions energy: -455.701 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.973 local terms energy: -239.383495 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -638.706000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.706000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.706000 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.705 local terms energy: -219.819779 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -606.632396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632396 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.178 local terms energy: -227.770453 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -543.103193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.103193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103193 (E_RNA) where: Base-Base interactions energy: -336.993 where: short stacking energy: -144.116 Base-Backbone interact. energy: 1.702 local terms energy: -207.812461 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -44.382 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -552.937002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937002 (E_RNA) where: Base-Base interactions energy: -360.184 where: short stacking energy: -162.978 Base-Backbone interact. energy: 1.029 local terms energy: -193.782018 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -394.953831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953831 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -116.892 Base-Backbone interact. energy: -1.259 local terms energy: -152.789954 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -216.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.406099 (E_RNA) where: Base-Base interactions energy: -76.740 where: short stacking energy: -46.753 Base-Backbone interact. energy: -1.769 local terms energy: -137.896654 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -214.937193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.937193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.937193 (E_RNA) where: Base-Base interactions energy: -64.010 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.562 local terms energy: -150.365982 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -198.081056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.081056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.081056 (E_RNA) where: Base-Base interactions energy: -81.108 where: short stacking energy: -53.664 Base-Backbone interact. energy: -1.249 local terms energy: -115.723861 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -738.219233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.219233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.219233 (E_RNA) where: Base-Base interactions energy: -503.434 where: short stacking energy: -208.713 Base-Backbone interact. energy: 0.183 local terms energy: -234.967952 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -65.769 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -697.345390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.345390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.345390 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -191.828 Base-Backbone interact. energy: -1.419 local terms energy: -236.633000 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -64.636 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -628.666137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.666137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.666137 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -177.876 Base-Backbone interact. energy: -1.238 local terms energy: -225.274430 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -584.063553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063553 (E_RNA) where: Base-Base interactions energy: -370.822 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.935 local terms energy: -212.306079 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -559.025158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025158 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.434 local terms energy: -197.069833 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -529.066829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.066829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.066829 (E_RNA) where: Base-Base interactions energy: -331.339 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.513 local terms energy: -197.214940 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -39.597 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -382.337858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.337858 (E_RNA) where: Base-Base interactions energy: -216.549 where: short stacking energy: -101.165 Base-Backbone interact. energy: 2.127 local terms energy: -167.916682 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -26.112 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -207.837586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.837586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.837586 (E_RNA) where: Base-Base interactions energy: -62.705 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.545 local terms energy: -144.587435 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -20.005 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -190.200529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.200529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.200529 (E_RNA) where: Base-Base interactions energy: -52.323 where: short stacking energy: -48.586 Base-Backbone interact. energy: -0.081 local terms energy: -137.796410 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: 13.625 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: 442 Temperature: 1.350000 Total energy: -184.276212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.276212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.276212 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -43.516 Base-Backbone interact. energy: -2.025 local terms energy: -130.955165 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: 7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -731.165330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.165330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.165330 (E_RNA) where: Base-Base interactions energy: -483.539 where: short stacking energy: -209.164 Base-Backbone interact. energy: -0.559 local terms energy: -247.067218 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -686.845827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.845827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.845827 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -199.059 Base-Backbone interact. energy: -1.151 local terms energy: -242.727774 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -66.959 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -636.261804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.261804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.261804 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.655 local terms energy: -218.404360 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -57.236 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -611.131739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131739 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -192.774 Base-Backbone interact. energy: -1.812 local terms energy: -223.335893 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -53.373 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.896983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896983 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -175.874 Base-Backbone interact. energy: -1.799 local terms energy: -204.661216 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -48.396 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -545.957674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957674 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.769 local terms energy: -194.258328 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -366.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.957745 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -97.582 Base-Backbone interact. energy: 1.043 local terms energy: -153.782127 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -238.466048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.466048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.466048 (E_RNA) where: Base-Base interactions energy: -94.398 where: short stacking energy: -53.239 Base-Backbone interact. energy: 5.609 local terms energy: -149.676488 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -190.953386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.953386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.953386 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -39.570 Base-Backbone interact. energy: 2.298 local terms energy: -137.449514 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -15.573 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: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -179.756316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.756316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.756316 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -35.735 Base-Backbone interact. energy: 0.568 local terms energy: -137.472140 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.672 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -719.154656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.154656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.154656 (E_RNA) where: Base-Base interactions energy: -469.132 where: short stacking energy: -199.959 Base-Backbone interact. energy: -1.390 local terms energy: -248.633142 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -690.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.640772 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.893 local terms energy: -243.303568 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -64.137 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -623.429137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.429137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429137 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -184.980 Base-Backbone interact. energy: -1.142 local terms energy: -229.028931 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -56.658 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -624.494038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.494038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.494038 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -162.305 Base-Backbone interact. energy: 0.693 local terms energy: -206.185697 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -32.268 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -575.883610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883610 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.517 local terms energy: -206.421507 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -42.813 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: 444 Temperature: 1.150000 Total energy: -516.132809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132809 (E_RNA) where: Base-Base interactions energy: -329.919 where: short stacking energy: -143.226 Base-Backbone interact. energy: -2.201 local terms energy: -184.013258 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -388.800766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.800766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800766 (E_RNA) where: Base-Base interactions energy: -222.932 where: short stacking energy: -109.121 Base-Backbone interact. energy: 1.981 local terms energy: -167.849969 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -231.891370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891370 (E_RNA) where: Base-Base interactions energy: -104.673 where: short stacking energy: -62.782 Base-Backbone interact. energy: -1.216 local terms energy: -126.002944 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -188.779502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779502 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -53.165 Base-Backbone interact. energy: 0.142 local terms energy: -127.817343 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 6.734 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -189.169158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.169158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.169158 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -56.347 Base-Backbone interact. energy: 2.207 local terms energy: -134.828009 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.921 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -713.443287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.443287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.443287 (E_RNA) where: Base-Base interactions energy: -473.672 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.577 local terms energy: -239.194501 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -683.952506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.952506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.952506 (E_RNA) where: Base-Base interactions energy: -457.452 where: short stacking energy: -206.578 Base-Backbone interact. energy: 0.887 local terms energy: -227.387739 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -60.907 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -640.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.771838 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -194.781 Base-Backbone interact. energy: -0.990 local terms energy: -234.400067 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -58.732 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -617.066496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.066496 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -165.767 Base-Backbone interact. energy: -1.019 local terms energy: -215.783110 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -553.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728473 (E_RNA) where: Base-Base interactions energy: -349.187 where: short stacking energy: -147.036 Base-Backbone interact. energy: -3.982 local terms energy: -200.559818 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -41.716 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: 445 Temperature: 1.150000 Total energy: -476.143182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.143182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.143182 (E_RNA) where: Base-Base interactions energy: -289.797 where: short stacking energy: -125.872 Base-Backbone interact. energy: -1.864 local terms energy: -184.482882 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -33.869 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -373.913032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.913032 (E_RNA) where: Base-Base interactions energy: -194.947 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.438 local terms energy: -178.527890 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -217.507483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.507483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.507483 (E_RNA) where: Base-Base interactions energy: -95.527 where: short stacking energy: -58.985 Base-Backbone interact. energy: -1.119 local terms energy: -120.861456 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: 7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -178.506616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.506616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.506616 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -36.187 Base-Backbone interact. energy: 1.248 local terms energy: -141.065941 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: 1.803 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: 445 Temperature: 1.350000 Total energy: -186.632983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.632983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.632983 (E_RNA) where: Base-Base interactions energy: -49.234 where: short stacking energy: -49.146 Base-Backbone interact. energy: 2.839 local terms energy: -140.237889 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -728.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.335787 (E_RNA) where: Base-Base interactions energy: -486.481 where: short stacking energy: -207.362 Base-Backbone interact. energy: -1.675 local terms energy: -240.179664 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -688.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.428669 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -201.350 Base-Backbone interact. energy: -1.179 local terms energy: -244.466365 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -638.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.243302 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -186.632 Base-Backbone interact. energy: -0.514 local terms energy: -217.147809 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -54.428 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -600.113393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113393 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.881 local terms energy: -221.256660 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -562.284062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284062 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.717 local terms energy: -206.114177 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -457.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.664339 (E_RNA) where: Base-Base interactions energy: -272.025 where: short stacking energy: -124.694 Base-Backbone interact. energy: 0.652 local terms energy: -186.290764 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -28.193 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -399.403408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.403408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.403408 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.769 local terms energy: -154.528119 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -234.650732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.650732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.650732 (E_RNA) where: Base-Base interactions energy: -95.773 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.549 local terms energy: -138.328946 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -11.988 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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -206.168134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.168134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.168134 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -55.967 Base-Backbone interact. energy: 2.687 local terms energy: -134.486315 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -0.176 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -188.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.510793 (E_RNA) where: Base-Base interactions energy: -55.947 where: short stacking energy: -30.364 Base-Backbone interact. energy: -1.240 local terms energy: -131.323817 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -723.675137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.675137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.675137 (E_RNA) where: Base-Base interactions energy: -491.601 where: short stacking energy: -208.527 Base-Backbone interact. energy: 0.912 local terms energy: -232.985689 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -662.277694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.277694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.277694 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -190.094 Base-Backbone interact. energy: -0.227 local terms energy: -229.472011 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -56.874 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -672.232704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.232704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.232704 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -185.167 Base-Backbone interact. energy: -2.126 local terms energy: -229.988291 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -619.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.023808 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -173.504 Base-Backbone interact. energy: -1.067 local terms energy: -209.092194 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033519 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -164.972 Base-Backbone interact. energy: -1.157 local terms energy: -213.470410 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -473.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007015 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -124.940 Base-Backbone interact. energy: -2.002 local terms energy: -175.558064 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -32.746 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -425.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.072737 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -119.245 Base-Backbone interact. energy: 1.962 local terms energy: -168.398034 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -17.714 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -209.717447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.717447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.717447 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -46.083 Base-Backbone interact. energy: 0.445 local terms energy: -124.031171 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: 12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -210.403868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403868 (E_RNA) where: Base-Base interactions energy: -74.823 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.362 local terms energy: -135.218346 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -181.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.769688 (E_RNA) where: Base-Base interactions energy: -58.917 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.619 local terms energy: -122.233083 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 2.141 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -730.266228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.266228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.266228 (E_RNA) where: Base-Base interactions energy: -493.854 where: short stacking energy: -196.222 Base-Backbone interact. energy: 2.710 local terms energy: -239.122427 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -65.066 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -661.842886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.842886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.842886 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -187.013 Base-Backbone interact. energy: -2.943 local terms energy: -231.372120 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -659.385526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.385526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.385526 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -183.819 Base-Backbone interact. energy: -1.031 local terms energy: -218.054313 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -55.936 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -639.161251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.161251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.161251 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -174.698 Base-Backbone interact. energy: -1.622 local terms energy: -222.534869 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847612 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.853 local terms energy: -218.172661 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -49.331 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -438.921587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921587 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.958 local terms energy: -156.693941 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -23.467 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -470.269985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.269985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269985 (E_RNA) where: Base-Base interactions energy: -277.433 where: short stacking energy: -143.824 Base-Backbone interact. energy: -3.722 local terms energy: -189.114988 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -40.466 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -209.304295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304295 (E_RNA) where: Base-Base interactions energy: -65.921 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.627 local terms energy: -142.755702 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: 2.365 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: 448 Temperature: 1.300000 Total energy: -188.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.821716 (E_RNA) where: Base-Base interactions energy: -39.566 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.459 local terms energy: -148.796528 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -178.912521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.912521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.912521 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -50.819 Base-Backbone interact. energy: 1.358 local terms energy: -121.347001 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -721.930972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.930972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.930972 (E_RNA) where: Base-Base interactions energy: -465.795 where: short stacking energy: -194.297 Base-Backbone interact. energy: -1.298 local terms energy: -254.838395 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -71.320 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: 449 Temperature: 0.950000 Total energy: -655.911302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.911302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.911302 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -175.358 Base-Backbone interact. energy: -2.472 local terms energy: -234.579632 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -671.399210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.399210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.399210 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -182.092 Base-Backbone interact. energy: -2.584 local terms energy: -226.559920 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -64.871 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -618.980361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.980361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980361 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.208 local terms energy: -207.250508 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -53.001 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -574.466127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.466127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466127 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.622 local terms energy: -203.163105 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -414.596803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.596803 (E_RNA) where: Base-Base interactions energy: -231.568 where: short stacking energy: -115.360 Base-Backbone interact. energy: -1.607 local terms energy: -181.421929 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -26.029 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -399.009110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009110 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -102.120 Base-Backbone interact. energy: -1.604 local terms energy: -140.005860 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -245.508402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.508402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.508402 (E_RNA) where: Base-Base interactions energy: -112.703 where: short stacking energy: -61.502 Base-Backbone interact. energy: -1.296 local terms energy: -131.509778 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -199.317376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.317376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.317376 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -49.632 Base-Backbone interact. energy: -1.343 local terms energy: -135.654939 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: 11.173 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -192.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.185338 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -67.060 Base-Backbone interact. energy: -0.984 local terms energy: -110.733130 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: 9.526 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -717.935513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.935513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.935513 (E_RNA) where: Base-Base interactions energy: -481.646 where: short stacking energy: -198.561 Base-Backbone interact. energy: -0.666 local terms energy: -235.623912 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -670.469954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.469954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.469954 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -194.965 Base-Backbone interact. energy: -1.392 local terms energy: -227.808132 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -649.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.049486 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -184.250 Base-Backbone interact. energy: -0.565 local terms energy: -229.423614 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -60.954 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -608.650210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650210 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -176.403 Base-Backbone interact. energy: -1.667 local terms energy: -212.363700 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -599.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295103 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -182.871 Base-Backbone interact. energy: -0.388 local terms energy: -212.456059 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -486.817011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.817011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817011 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -148.703 Base-Backbone interact. energy: -1.285 local terms energy: -198.190924 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -393.714432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714432 (E_RNA) where: Base-Base interactions energy: -233.481 where: short stacking energy: -103.087 Base-Backbone interact. energy: -2.084 local terms energy: -158.149600 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -316.236839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.236839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.236839 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -73.312 Base-Backbone interact. energy: -1.461 local terms energy: -150.311021 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -220.261597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.261597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.261597 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -60.004 Base-Backbone interact. energy: -1.311 local terms energy: -154.139986 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -171.567160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.567160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.567160 (E_RNA) where: Base-Base interactions energy: -45.561 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.515 local terms energy: -125.491348 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -715.973657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.973657 (E_RNA) where: Base-Base interactions energy: -479.360 where: short stacking energy: -202.615 Base-Backbone interact. energy: -0.910 local terms energy: -235.703688 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -669.211299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.211299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.211299 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -185.921 Base-Backbone interact. energy: -1.308 local terms energy: -233.059281 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -628.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.601787 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -151.697 Base-Backbone interact. energy: -2.030 local terms energy: -225.087532 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -596.326863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326863 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -169.093 Base-Backbone interact. energy: -1.107 local terms energy: -209.476381 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -46.805 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: 451 Temperature: 1.100000 Total energy: -607.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095967 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -167.739 Base-Backbone interact. energy: 1.109 local terms energy: -205.722451 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -468.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364041 (E_RNA) where: Base-Base interactions energy: -283.149 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.527 local terms energy: -184.687817 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -433.560853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.560853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.560853 (E_RNA) where: Base-Base interactions energy: -266.285 where: short stacking energy: -111.449 Base-Backbone interact. energy: -1.563 local terms energy: -165.712478 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -34.551 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -333.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350479 (E_RNA) where: Base-Base interactions energy: -186.352 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.572 local terms energy: -146.427298 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -26.722 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -199.456583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.456583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.456583 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -63.398 Base-Backbone interact. energy: -0.835 local terms energy: -131.035810 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: 8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -193.080501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.080501 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -49.225 Base-Backbone interact. energy: 1.057 local terms energy: -138.628233 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -722.656928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.656928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.656928 (E_RNA) where: Base-Base interactions energy: -487.329 where: short stacking energy: -218.617 Base-Backbone interact. energy: -0.764 local terms energy: -234.563778 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -677.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.747403 (E_RNA) where: Base-Base interactions energy: -461.257 where: short stacking energy: -182.947 Base-Backbone interact. energy: 0.620 local terms energy: -217.111215 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -56.643 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -639.547724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.547724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.547724 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -179.952 Base-Backbone interact. energy: -1.104 local terms energy: -221.340254 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -61.664 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -622.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.534258 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -188.088 Base-Backbone interact. energy: -1.458 local terms energy: -224.507497 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -594.238087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238087 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.195 local terms energy: -186.480600 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -461.602097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.602097 (E_RNA) where: Base-Base interactions energy: -273.939 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.510 local terms energy: -187.153327 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -396.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541214 (E_RNA) where: Base-Base interactions energy: -221.666 where: short stacking energy: -95.044 Base-Backbone interact. energy: -1.022 local terms energy: -173.852752 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -15.988 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -330.142313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.142313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.142313 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -92.961 Base-Backbone interact. energy: 0.081 local terms energy: -134.751895 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -199.126006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.126006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.126006 (E_RNA) where: Base-Base interactions energy: -69.564 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.473 local terms energy: -129.089018 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: 0.770 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -195.379030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379030 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -51.305 Base-Backbone interact. energy: 2.051 local terms energy: -145.234552 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: 3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -724.479036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.479036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.479036 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -212.845 Base-Backbone interact. energy: -0.279 local terms energy: -244.031281 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -69.817 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -668.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.098813 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -175.969 Base-Backbone interact. energy: -1.418 local terms energy: -226.550433 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -648.320123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.320123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.320123 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -177.501 Base-Backbone interact. energy: -1.183 local terms energy: -222.294635 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -562.811762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811762 (E_RNA) where: Base-Base interactions energy: -347.590 where: short stacking energy: -170.342 Base-Backbone interact. energy: 0.607 local terms energy: -215.828756 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -615.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451016 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.458 local terms energy: -211.713427 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -55.849 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -423.022304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.022304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.022304 (E_RNA) where: Base-Base interactions energy: -250.035 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.060 local terms energy: -172.927590 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -403.247940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.247940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.247940 (E_RNA) where: Base-Base interactions energy: -238.655 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.498 local terms energy: -164.094849 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -372.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875026 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -93.836 Base-Backbone interact. energy: -1.259 local terms energy: -164.185930 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -205.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.534582 (E_RNA) where: Base-Base interactions energy: -87.464 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.887 local terms energy: -117.183699 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -186.856057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.856057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.856057 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -51.747 Base-Backbone interact. energy: -1.311 local terms energy: -117.306792 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: 10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -735.374851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.374851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.374851 (E_RNA) where: Base-Base interactions energy: -489.911 where: short stacking energy: -203.350 Base-Backbone interact. energy: -1.565 local terms energy: -243.898289 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -675.679078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.679078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.679078 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.860 local terms energy: -229.000566 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -653.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.882446 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -190.072 Base-Backbone interact. energy: 0.868 local terms energy: -231.829808 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -58.620 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: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.303388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303388 (E_RNA) where: Base-Base interactions energy: -369.987 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.284 local terms energy: -222.032338 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -553.058756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058756 (E_RNA) where: Base-Base interactions energy: -359.496 where: short stacking energy: -161.054 Base-Backbone interact. energy: 0.968 local terms energy: -194.530444 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -444.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746668 (E_RNA) where: Base-Base interactions energy: -268.078 where: short stacking energy: -125.181 Base-Backbone interact. energy: 1.308 local terms energy: -177.976850 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -37.629 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -398.217331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.217331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217331 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -110.560 Base-Backbone interact. energy: -1.427 local terms energy: -169.772210 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -367.950579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.950579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.950579 (E_RNA) where: Base-Base interactions energy: -200.956 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.499 local terms energy: -166.495285 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -14.900 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -205.731751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731751 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.311 local terms energy: -139.781638 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -203.831591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.831591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.831591 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -43.425 Base-Backbone interact. energy: -0.059 local terms energy: -126.491679 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -725.398368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.398368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.398368 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -206.123 Base-Backbone interact. energy: -1.438 local terms energy: -248.957524 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -688.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.924815 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -207.594 Base-Backbone interact. energy: -2.712 local terms energy: -245.236074 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -653.741371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.741371 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -191.099 Base-Backbone interact. energy: -1.334 local terms energy: -231.985415 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -60.188 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -600.247209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247209 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -169.013 Base-Backbone interact. energy: -1.827 local terms energy: -224.392866 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -597.459863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459863 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.423 local terms energy: -208.990869 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -43.994 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: 455 Temperature: 1.150000 Total energy: -391.947525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.947525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.947525 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -122.104 Base-Backbone interact. energy: 0.426 local terms energy: -161.166089 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -25.148 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -390.248619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.248619 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -99.199 Base-Backbone interact. energy: -1.936 local terms energy: -163.823177 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -20.552 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -329.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253361 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -78.908 Base-Backbone interact. energy: -1.489 local terms energy: -157.924567 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -286.707353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.707353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.707353 (E_RNA) where: Base-Base interactions energy: -148.767 where: short stacking energy: -89.380 Base-Backbone interact. energy: 3.594 local terms energy: -141.534419 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -197.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.138596 (E_RNA) where: Base-Base interactions energy: -84.429 where: short stacking energy: -50.268 Base-Backbone interact. energy: 0.801 local terms energy: -113.510105 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.039 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -721.918221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.918221 (E_RNA) where: Base-Base interactions energy: -480.260 where: short stacking energy: -206.871 Base-Backbone interact. energy: -0.792 local terms energy: -240.867103 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -68.257 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -681.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.879066 (E_RNA) where: Base-Base interactions energy: -447.590 where: short stacking energy: -191.929 Base-Backbone interact. energy: -2.781 local terms energy: -231.508170 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -645.268084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.268084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.268084 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -193.227 Base-Backbone interact. energy: 0.965 local terms energy: -231.687174 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -619.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067190 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -189.245 Base-Backbone interact. energy: -0.723 local terms energy: -215.576668 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -54.245 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -613.012864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.012864 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -169.827 Base-Backbone interact. energy: 0.488 local terms energy: -201.747439 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -400.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.491177 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.426 local terms energy: -171.549559 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -26.116 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -336.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.428919 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -78.312 Base-Backbone interact. energy: 0.195 local terms energy: -174.440516 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -381.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.870657 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -101.848 Base-Backbone interact. energy: -1.624 local terms energy: -152.663504 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -18.092 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -195.268026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.268026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.268026 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -45.161 Base-Backbone interact. energy: -1.818 local terms energy: -129.676330 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -25.931 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -239.856160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.856160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.856160 (E_RNA) where: Base-Base interactions energy: -111.597 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.575 local terms energy: -127.684070 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -724.983053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.983053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.983053 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -204.172 Base-Backbone interact. energy: -2.076 local terms energy: -241.224925 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -65.063 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -656.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.194415 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -186.642 Base-Backbone interact. energy: -0.746 local terms energy: -223.114300 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -658.693196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.693196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.693196 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -188.068 Base-Backbone interact. energy: -1.730 local terms energy: -231.338551 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -621.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.659012 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -178.718 Base-Backbone interact. energy: -1.392 local terms energy: -223.200542 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -56.189 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -610.248856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.248856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248856 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -179.464 Base-Backbone interact. energy: 0.945 local terms energy: -216.217901 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -336.571126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571126 (E_RNA) where: Base-Base interactions energy: -175.866 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.581 local terms energy: -160.123778 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -344.778369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778369 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -110.385 Base-Backbone interact. energy: -1.617 local terms energy: -153.239770 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -397.159146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.159146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159146 (E_RNA) where: Base-Base interactions energy: -230.353 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.019 local terms energy: -166.786654 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -193.930919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930919 (E_RNA) where: Base-Base interactions energy: -70.026 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.592 local terms energy: -123.312681 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -181.530892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.530892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530892 (E_RNA) where: Base-Base interactions energy: -73.757 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.282 local terms energy: -107.492157 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: 8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -719.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.518587 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -212.239 Base-Backbone interact. energy: 0.019 local terms energy: -248.469141 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -667.775901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.775901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.775901 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -176.948 Base-Backbone interact. energy: -0.944 local terms energy: -220.775009 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -644.494745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.494745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.494745 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -169.432 Base-Backbone interact. energy: -2.255 local terms energy: -225.684047 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -634.252121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.252121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.252121 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -174.548 Base-Backbone interact. energy: -1.358 local terms energy: -226.264996 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -612.344826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.344826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344826 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -174.149 Base-Backbone interact. energy: 0.430 local terms energy: -214.113103 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -376.549618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.549618 (E_RNA) where: Base-Base interactions energy: -208.118 where: short stacking energy: -101.398 Base-Backbone interact. energy: 3.265 local terms energy: -171.696893 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -372.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747781 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -104.581 Base-Backbone interact. energy: -0.563 local terms energy: -165.760312 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -285.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.496107 (E_RNA) where: Base-Base interactions energy: -139.156 where: short stacking energy: -69.066 Base-Backbone interact. energy: -1.394 local terms energy: -144.945764 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -25.596 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -205.184097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.184097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.184097 (E_RNA) where: Base-Base interactions energy: -66.007 where: short stacking energy: -62.800 Base-Backbone interact. energy: 0.373 local terms energy: -139.549210 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -30.200 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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -184.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.030632 (E_RNA) where: Base-Base interactions energy: -59.036 where: short stacking energy: -47.971 Base-Backbone interact. energy: 0.200 local terms energy: -125.194698 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: 12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -725.689656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.689656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.689656 (E_RNA) where: Base-Base interactions energy: -488.757 where: short stacking energy: -209.137 Base-Backbone interact. energy: -1.877 local terms energy: -235.054915 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -670.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.602033 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -206.185 Base-Backbone interact. energy: -1.079 local terms energy: -222.678450 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -635.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.369074 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.912 local terms energy: -225.299561 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -623.717575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.717575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717575 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -159.550 Base-Backbone interact. energy: -1.377 local terms energy: -215.369528 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -606.561834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561834 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -172.350 Base-Backbone interact. energy: -1.012 local terms energy: -215.393035 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -430.262159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.262159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.262159 (E_RNA) where: Base-Base interactions energy: -245.284 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.125 local terms energy: -184.853526 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -365.879954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879954 (E_RNA) where: Base-Base interactions energy: -210.158 where: short stacking energy: -98.409 Base-Backbone interact. energy: 0.943 local terms energy: -156.665167 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -13.261 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -312.830023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.830023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.830023 (E_RNA) where: Base-Base interactions energy: -157.287 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.049 local terms energy: -155.494220 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -16.621 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -186.599397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.599397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599397 (E_RNA) where: Base-Base interactions energy: -65.837 where: short stacking energy: -53.954 Base-Backbone interact. energy: -1.433 local terms energy: -119.329944 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: 5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -174.535707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.535707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.535707 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -49.455 Base-Backbone interact. energy: 0.378 local terms energy: -115.936620 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 9.004 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -736.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.872924 (E_RNA) where: Base-Base interactions energy: -477.366 where: short stacking energy: -217.098 Base-Backbone interact. energy: -2.816 local terms energy: -256.691046 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -659.098385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.098385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.098385 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -185.949 Base-Backbone interact. energy: -1.260 local terms energy: -233.160363 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -52.576 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -657.386449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.386449 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -181.810 Base-Backbone interact. energy: -1.237 local terms energy: -223.365650 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -633.276380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.276380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276380 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -187.287 Base-Backbone interact. energy: 1.180 local terms energy: -227.625406 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -631.198852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.198852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.198852 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -184.149 Base-Backbone interact. energy: -1.505 local terms energy: -226.356935 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -428.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146261 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -116.879 Base-Backbone interact. energy: -1.547 local terms energy: -167.284314 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -23.597 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -376.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.664355 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.390 local terms energy: -145.600533 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -339.929311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.929311 (E_RNA) where: Base-Base interactions energy: -176.415 where: short stacking energy: -84.142 Base-Backbone interact. energy: 0.947 local terms energy: -164.461330 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -190.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.983230 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -44.015 Base-Backbone interact. energy: -0.414 local terms energy: -138.795577 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -21.416 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -184.025623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.025623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025623 (E_RNA) where: Base-Base interactions energy: -57.841 where: short stacking energy: -44.485 Base-Backbone interact. energy: 1.490 local terms energy: -127.674016 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -716.435358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.435358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.435358 (E_RNA) where: Base-Base interactions energy: -481.330 where: short stacking energy: -206.837 Base-Backbone interact. energy: -0.464 local terms energy: -234.641515 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -657.012693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.012693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012693 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -186.429 Base-Backbone interact. energy: -0.945 local terms energy: -230.498304 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -649.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.689226 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -187.104 Base-Backbone interact. energy: -0.630 local terms energy: -218.683856 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -620.029873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.029873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.029873 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -185.211 Base-Backbone interact. energy: -1.936 local terms energy: -226.682248 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -57.218 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: 461 Temperature: 1.100000 Total energy: -627.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896295 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -181.274 Base-Backbone interact. energy: -2.396 local terms energy: -211.908876 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -63.338 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -444.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.925706 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -136.320 Base-Backbone interact. energy: 1.895 local terms energy: -167.674293 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -341.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.483040 (E_RNA) where: Base-Base interactions energy: -183.638 where: short stacking energy: -93.792 Base-Backbone interact. energy: -1.390 local terms energy: -156.454964 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -318.727566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.727566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.727566 (E_RNA) where: Base-Base interactions energy: -188.723 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.515 local terms energy: -129.489540 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.596 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: 461 Temperature: 1.300000 Total energy: -200.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.643154 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.520 local terms energy: -143.848225 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -8.046 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -183.876318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.876318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.876318 (E_RNA) where: Base-Base interactions energy: -58.791 where: short stacking energy: -46.316 Base-Backbone interact. energy: -0.268 local terms energy: -124.817572 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -13.647 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -728.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.330165 (E_RNA) where: Base-Base interactions energy: -477.228 where: short stacking energy: -213.087 Base-Backbone interact. energy: -0.627 local terms energy: -250.475451 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -672.547958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.547958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.547958 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -187.352 Base-Backbone interact. energy: -1.159 local terms energy: -245.887895 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -649.432564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.432564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.432564 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -173.723 Base-Backbone interact. energy: -1.615 local terms energy: -215.170707 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -606.910431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910431 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -169.728 Base-Backbone interact. energy: -1.191 local terms energy: -201.667191 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -608.869646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869646 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.162 local terms energy: -230.567618 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -408.391953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391953 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.628 local terms energy: -162.406548 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -344.829000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.829000 (E_RNA) where: Base-Base interactions energy: -182.038 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.659 local terms energy: -162.132493 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -331.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.275661 (E_RNA) where: Base-Base interactions energy: -184.916 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.123 local terms energy: -146.236394 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -15.786 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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -234.664496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.664496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.664496 (E_RNA) where: Base-Base interactions energy: -103.606 where: short stacking energy: -61.435 Base-Backbone interact. energy: 1.105 local terms energy: -132.163813 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -195.782231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.782231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782231 (E_RNA) where: Base-Base interactions energy: -68.090 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.199 local terms energy: -127.493170 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: 1.241 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -750.295971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.295971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.295971 (E_RNA) where: Base-Base interactions energy: -489.069 where: short stacking energy: -227.266 Base-Backbone interact. energy: -2.163 local terms energy: -259.063835 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -671.289587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.289587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.289587 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -186.279 Base-Backbone interact. energy: -1.418 local terms energy: -221.722675 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -53.653 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -651.205097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.205097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.205097 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -208.999 Base-Backbone interact. energy: -0.842 local terms energy: -217.698402 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -616.426378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.426378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426378 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -169.714 Base-Backbone interact. energy: -1.214 local terms energy: -218.441223 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -576.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330977 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.315 local terms energy: -216.506908 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.833 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -431.966232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.966232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966232 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.648 local terms energy: -174.766648 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -391.215532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.215532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215532 (E_RNA) where: Base-Base interactions energy: -225.933 where: short stacking energy: -109.970 Base-Backbone interact. energy: -1.108 local terms energy: -164.173810 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -22.622 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -220.920778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.920778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.920778 (E_RNA) where: Base-Base interactions energy: -86.008 where: short stacking energy: -67.449 Base-Backbone interact. energy: 0.729 local terms energy: -135.642108 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.154 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -273.182421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182421 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -87.528 Base-Backbone interact. energy: 1.170 local terms energy: -127.540375 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -189.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.806126 (E_RNA) where: Base-Base interactions energy: -72.115 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.791 local terms energy: -116.899893 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -28.964 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -722.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.536391 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -210.741 Base-Backbone interact. energy: -0.193 local terms energy: -246.200843 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -70.720 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -663.998384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.998384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.998384 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -193.235 Base-Backbone interact. energy: -1.151 local terms energy: -220.776819 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -652.090221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.090221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.090221 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -195.269 Base-Backbone interact. energy: -0.254 local terms energy: -225.265667 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -609.251607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251607 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -171.616 Base-Backbone interact. energy: 0.044 local terms energy: -220.801520 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -56.978 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -601.700881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700881 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -168.708 Base-Backbone interact. energy: -1.964 local terms energy: -226.782664 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -454.192443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.192443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.192443 (E_RNA) where: Base-Base interactions energy: -280.285 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.617 local terms energy: -173.290361 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -353.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.457078 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.540 local terms energy: -144.899662 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -230.223209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.223209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.223209 (E_RNA) where: Base-Base interactions energy: -81.944 where: short stacking energy: -70.753 Base-Backbone interact. energy: 0.023 local terms energy: -148.302965 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -9.256 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -202.285680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.285680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.285680 (E_RNA) where: Base-Base interactions energy: -71.088 where: short stacking energy: -50.543 Base-Backbone interact. energy: 1.628 local terms energy: -132.825411 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -21.625 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -179.312735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.312735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.312735 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.150 local terms energy: -115.285234 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: 6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -737.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.747028 (E_RNA) where: Base-Base interactions energy: -489.073 where: short stacking energy: -211.951 Base-Backbone interact. energy: -2.944 local terms energy: -245.730086 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -657.525094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.525094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.525094 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -197.311 Base-Backbone interact. energy: -0.697 local terms energy: -229.345140 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -621.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.660439 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -156.514 Base-Backbone interact. energy: -1.508 local terms energy: -209.303233 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -613.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628891 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -172.265 Base-Backbone interact. energy: -1.207 local terms energy: -224.029588 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.622029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622029 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.762 local terms energy: -221.248996 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -46.710 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -452.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.116230 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -125.413 Base-Backbone interact. energy: -2.042 local terms energy: -175.609515 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -26.933 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -376.557725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.557725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557725 (E_RNA) where: Base-Base interactions energy: -200.699 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.690 local terms energy: -175.168757 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -218.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192879 (E_RNA) where: Base-Base interactions energy: -78.121 where: short stacking energy: -65.466 Base-Backbone interact. energy: 0.432 local terms energy: -140.504063 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -12.459 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -206.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.264419 (E_RNA) where: Base-Base interactions energy: -68.298 where: short stacking energy: -42.616 Base-Backbone interact. energy: -1.577 local terms energy: -136.389738 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: 2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -167.724386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.724386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.724386 (E_RNA) where: Base-Base interactions energy: -47.060 where: short stacking energy: -32.791 Base-Backbone interact. energy: 6.316 local terms energy: -126.981085 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: 11.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -737.264986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.264986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.264986 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -217.926 Base-Backbone interact. energy: -1.117 local terms energy: -251.637170 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -663.724342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.724342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.724342 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -207.137 Base-Backbone interact. energy: -0.657 local terms energy: -234.350537 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -648.204832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.204832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.204832 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.486 local terms energy: -225.844407 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -59.109 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -598.148501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148501 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -161.237 Base-Backbone interact. energy: -1.976 local terms energy: -192.203225 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -571.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577596 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -150.311 Base-Backbone interact. energy: -2.039 local terms energy: -206.531590 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -447.540076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.540076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540076 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.880 local terms energy: -178.154443 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -418.636505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.636505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636505 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -93.064 Base-Backbone interact. energy: 0.194 local terms energy: -175.804127 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -214.041822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.041822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041822 (E_RNA) where: Base-Base interactions energy: -72.870 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.839 local terms energy: -140.331896 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -207.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.655653 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -60.721 Base-Backbone interact. energy: -0.926 local terms energy: -130.437834 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.819 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -199.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.871029 (E_RNA) where: Base-Base interactions energy: -73.301 where: short stacking energy: -40.911 Base-Backbone interact. energy: -0.736 local terms energy: -125.834772 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: 10.604 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -730.580753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.580753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.580753 (E_RNA) where: Base-Base interactions energy: -492.072 where: short stacking energy: -204.571 Base-Backbone interact. energy: -2.099 local terms energy: -236.409130 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -659.893721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.893721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.893721 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -209.074 Base-Backbone interact. energy: -1.978 local terms energy: -232.307878 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -65.184 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -608.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.570360 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.471 local terms energy: -221.261356 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -597.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899455 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -170.352 Base-Backbone interact. energy: -1.369 local terms energy: -200.997349 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -47.945 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -555.505198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505198 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.516 local terms energy: -190.360568 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -24.773 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -411.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.817306 (E_RNA) where: Base-Base interactions energy: -231.788 where: short stacking energy: -117.667 Base-Backbone interact. energy: 1.036 local terms energy: -181.065859 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -375.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153205 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -85.496 Base-Backbone interact. energy: -1.927 local terms energy: -149.854036 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -218.977251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977251 (E_RNA) where: Base-Base interactions energy: -78.270 where: short stacking energy: -61.177 Base-Backbone interact. energy: 0.074 local terms energy: -140.780595 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -188.874819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.874819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.874819 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -49.168 Base-Backbone interact. energy: -2.021 local terms energy: -116.655165 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: 8.357 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: 467 Temperature: 1.350000 Total energy: -177.243995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.243995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.243995 (E_RNA) where: Base-Base interactions energy: -57.629 where: short stacking energy: -45.385 Base-Backbone interact. energy: 0.001 local terms energy: -119.615241 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: 15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -720.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.348501 (E_RNA) where: Base-Base interactions energy: -496.024 where: short stacking energy: -204.722 Base-Backbone interact. energy: -0.300 local terms energy: -224.024200 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -58.766 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -657.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.424532 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -185.427 Base-Backbone interact. energy: -1.552 local terms energy: -241.542470 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -631.973353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.973353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.973353 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -195.591 Base-Backbone interact. energy: -0.225 local terms energy: -224.881347 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -61.058 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -656.977852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.977852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.977852 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -176.221 Base-Backbone interact. energy: -1.435 local terms energy: -220.955544 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -54.289 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -592.969075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969075 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -174.835 Base-Backbone interact. energy: -1.439 local terms energy: -206.732632 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -52.794 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -428.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.736669 (E_RNA) where: Base-Base interactions energy: -271.756 where: short stacking energy: -113.245 Base-Backbone interact. energy: -2.726 local terms energy: -154.254124 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -400.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478946 (E_RNA) where: Base-Base interactions energy: -227.972 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.417 local terms energy: -172.089833 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -208.647171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.647171 (E_RNA) where: Base-Base interactions energy: -88.491 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.737 local terms energy: -119.418615 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -22.106 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -210.163313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.163313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.163313 (E_RNA) where: Base-Base interactions energy: -75.838 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.516 local terms energy: -133.809397 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -182.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.744463 (E_RNA) where: Base-Base interactions energy: -59.795 where: short stacking energy: -56.849 Base-Backbone interact. energy: -1.386 local terms energy: -121.563826 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: 6.519 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -721.261420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.261420 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -200.327 Base-Backbone interact. energy: -2.723 local terms energy: -244.222228 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -65.436 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -648.809135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.809135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.809135 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -189.845 Base-Backbone interact. energy: -0.367 local terms energy: -232.791648 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -64.926 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -633.997091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.997091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.997091 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -198.326 Base-Backbone interact. energy: -0.414 local terms energy: -215.744640 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -67.973 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: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -618.632013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.632013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.632013 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.460 local terms energy: -211.229560 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -600.667734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667734 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -170.780 Base-Backbone interact. energy: -1.759 local terms energy: -208.436085 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -57.208 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -451.604908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604908 (E_RNA) where: Base-Base interactions energy: -289.970 where: short stacking energy: -142.779 Base-Backbone interact. energy: -1.112 local terms energy: -160.523614 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -391.501902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501902 (E_RNA) where: Base-Base interactions energy: -214.070 where: short stacking energy: -90.065 Base-Backbone interact. energy: -1.220 local terms energy: -176.211609 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -227.764378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.764378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.764378 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.692 local terms energy: -159.959832 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -30.182 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -205.530514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.530514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.530514 (E_RNA) where: Base-Base interactions energy: -65.913 where: short stacking energy: -45.200 Base-Backbone interact. energy: -1.219 local terms energy: -138.399069 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: 2.312 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -185.908742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.908742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.908742 (E_RNA) where: Base-Base interactions energy: -62.884 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.677 local terms energy: -122.347359 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -717.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.448953 (E_RNA) where: Base-Base interactions energy: -496.245 where: short stacking energy: -183.504 Base-Backbone interact. energy: -2.302 local terms energy: -218.902650 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -656.198367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.198367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.198367 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -196.580 Base-Backbone interact. energy: -0.139 local terms energy: -240.183702 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -628.880353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.880353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.880353 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -187.936 Base-Backbone interact. energy: 3.904 local terms energy: -219.496127 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -595.045463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045463 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -167.845 Base-Backbone interact. energy: -1.555 local terms energy: -211.536206 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -595.922076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922076 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.629 local terms energy: -205.795106 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -416.043572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.043572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043572 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.910 local terms energy: -175.858505 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -399.881553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.881553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.881553 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.051 local terms energy: -168.170997 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -24.409 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -214.216593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.216593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.216593 (E_RNA) where: Base-Base interactions energy: -71.478 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.995 local terms energy: -141.743238 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -195.494938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.494938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.494938 (E_RNA) where: Base-Base interactions energy: -76.879 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.496 local terms energy: -118.119530 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -196.215038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.215038 (E_RNA) where: Base-Base interactions energy: -62.601 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.538 local terms energy: -133.075595 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -731.960154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.960154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.960154 (E_RNA) where: Base-Base interactions energy: -486.517 where: short stacking energy: -207.444 Base-Backbone interact. energy: 2.091 local terms energy: -247.534517 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -65.257 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -648.576545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.576545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.576545 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -183.942 Base-Backbone interact. energy: -1.714 local terms energy: -218.677299 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -654.458632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.458632 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -178.586 Base-Backbone interact. energy: -0.551 local terms energy: -250.224204 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -64.060 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -603.365762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365762 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -182.451 Base-Backbone interact. energy: 0.152 local terms energy: -217.497193 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -575.901025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901025 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.824 local terms energy: -199.350317 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -410.916121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.916121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916121 (E_RNA) where: Base-Base interactions energy: -228.948 where: short stacking energy: -117.959 Base-Backbone interact. energy: 2.629 local terms energy: -184.597498 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -392.349171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349171 (E_RNA) where: Base-Base interactions energy: -221.536 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.824 local terms energy: -169.989381 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -28.741 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -220.243537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.243537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.243537 (E_RNA) where: Base-Base interactions energy: -79.137 where: short stacking energy: -54.063 Base-Backbone interact. energy: -1.311 local terms energy: -139.795073 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: 5.599 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -211.026364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.026364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.026364 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -57.866 Base-Backbone interact. energy: 0.769 local terms energy: -133.087541 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -173.257082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.257082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.257082 (E_RNA) where: Base-Base interactions energy: -62.840 where: short stacking energy: -39.226 Base-Backbone interact. energy: -0.489 local terms energy: -109.928277 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 13.410 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -726.264562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.264562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.264562 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -203.726 Base-Backbone interact. energy: 1.285 local terms energy: -233.573636 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -62.019 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -670.802209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.802209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.802209 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -190.320 Base-Backbone interact. energy: -1.049 local terms energy: -229.683259 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -57.036 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -657.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.140786 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -199.040 Base-Backbone interact. energy: 1.320 local terms energy: -233.575565 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -603.726709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.726709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726709 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -180.334 Base-Backbone interact. energy: -0.656 local terms energy: -224.109175 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -589.880171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880171 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.345 local terms energy: -218.421957 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -62.038 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -427.148848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.148848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.148848 (E_RNA) where: Base-Base interactions energy: -243.728 where: short stacking energy: -124.398 Base-Backbone interact. energy: -2.318 local terms energy: -181.102714 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -417.472199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.472199 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -127.007 Base-Backbone interact. energy: 1.571 local terms energy: -177.291709 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -259.749268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.749268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749268 (E_RNA) where: Base-Base interactions energy: -122.546 where: short stacking energy: -67.601 Base-Backbone interact. energy: -1.684 local terms energy: -135.518964 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -192.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.437260 (E_RNA) where: Base-Base interactions energy: -79.780 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.306 local terms energy: -112.352145 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -223.717969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.717969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.717969 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -50.133 Base-Backbone interact. energy: -1.781 local terms energy: -137.810154 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -27.969 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -719.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.668557 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -197.192 Base-Backbone interact. energy: 0.195 local terms energy: -235.570652 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -57.098 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -656.671075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.671075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.671075 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.003 local terms energy: -233.384145 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -648.941576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.941576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.941576 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -181.773 Base-Backbone interact. energy: 1.702 local terms energy: -228.127174 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -612.673916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673916 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -192.264 Base-Backbone interact. energy: -0.680 local terms energy: -210.686423 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -59.819 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -572.642137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642137 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -167.350 Base-Backbone interact. energy: 0.140 local terms energy: -202.926977 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -449.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.172428 (E_RNA) where: Base-Base interactions energy: -268.511 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.457 local terms energy: -180.203940 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -392.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.877910 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -99.746 Base-Backbone interact. energy: -0.782 local terms energy: -164.628496 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -223.271161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.271161 (E_RNA) where: Base-Base interactions energy: -72.408 where: short stacking energy: -59.568 Base-Backbone interact. energy: -1.619 local terms energy: -149.244319 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -2.217 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -254.504029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.504029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.504029 (E_RNA) where: Base-Base interactions energy: -117.344 where: short stacking energy: -66.388 Base-Backbone interact. energy: -2.450 local terms energy: -134.709911 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -9.937 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -214.426732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.426732 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -54.081 Base-Backbone interact. energy: -1.590 local terms energy: -117.547112 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -689.621653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.621653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.621653 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.558 local terms energy: -243.833630 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -697.547912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.547912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.547912 (E_RNA) where: Base-Base interactions energy: -462.885 where: short stacking energy: -215.105 Base-Backbone interact. energy: 0.481 local terms energy: -235.143961 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -64.265 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -649.892439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.892439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.892439 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -189.042 Base-Backbone interact. energy: 0.523 local terms energy: -243.177198 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -600.377466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377466 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -169.781 Base-Backbone interact. energy: -1.415 local terms energy: -220.844149 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -570.956313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956313 (E_RNA) where: Base-Base interactions energy: -357.899 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.038 local terms energy: -213.019533 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -430.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.883458 (E_RNA) where: Base-Base interactions energy: -263.687 where: short stacking energy: -113.294 Base-Backbone interact. energy: 6.185 local terms energy: -173.381960 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -27.298 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -395.720873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.720873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.720873 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.879 local terms energy: -177.976068 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -23.817 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: 474 Temperature: 1.250000 Total energy: -231.609850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609850 (E_RNA) where: Base-Base interactions energy: -89.350 where: short stacking energy: -60.049 Base-Backbone interact. energy: -3.280 local terms energy: -138.979854 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -266.204720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204720 (E_RNA) where: Base-Base interactions energy: -118.451 where: short stacking energy: -71.888 Base-Backbone interact. energy: 0.483 local terms energy: -148.236579 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -199.060257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.060257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.060257 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.746 local terms energy: -118.093051 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -8.731 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: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -689.824954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.824954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.824954 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -197.633 Base-Backbone interact. energy: -0.530 local terms energy: -246.436706 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -700.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.018605 (E_RNA) where: Base-Base interactions energy: -452.807 where: short stacking energy: -196.457 Base-Backbone interact. energy: -0.903 local terms energy: -246.308175 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -631.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.662270 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.363 local terms energy: -230.089938 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -615.947547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.947547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.947547 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.135 local terms energy: -229.669489 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -571.746019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746019 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -173.007 Base-Backbone interact. energy: -1.122 local terms energy: -191.275889 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.394 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -409.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706745 (E_RNA) where: Base-Base interactions energy: -236.254 where: short stacking energy: -101.804 Base-Backbone interact. energy: 1.710 local terms energy: -175.163262 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -416.689657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.689657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.689657 (E_RNA) where: Base-Base interactions energy: -230.610 where: short stacking energy: -95.894 Base-Backbone interact. energy: -2.303 local terms energy: -183.777556 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -285.585436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585436 (E_RNA) where: Base-Base interactions energy: -144.738 where: short stacking energy: -70.683 Base-Backbone interact. energy: 0.744 local terms energy: -141.591584 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: 8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -215.496393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.496393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.496393 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -42.834 Base-Backbone interact. energy: 0.625 local terms energy: -147.221065 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -5.109 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -205.053283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.053283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.053283 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -53.779 Base-Backbone interact. energy: 2.572 local terms energy: -136.742749 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -683.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289475 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -196.808 Base-Backbone interact. energy: -0.608 local terms energy: -247.294369 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -706.905205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.905205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.905205 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -214.583 Base-Backbone interact. energy: -1.002 local terms energy: -235.151821 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -629.565853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.565853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.565853 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -190.580 Base-Backbone interact. energy: -1.290 local terms energy: -210.308099 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -606.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383730 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.198 local terms energy: -224.076217 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -53.965 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.059726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059726 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.642 local terms energy: -211.295599 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -392.881516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.881516 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -118.367 Base-Backbone interact. energy: -1.067 local terms energy: -162.830498 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -412.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.547743 (E_RNA) where: Base-Base interactions energy: -250.023 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.689 local terms energy: -161.835689 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -284.596468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.596468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.596468 (E_RNA) where: Base-Base interactions energy: -133.769 where: short stacking energy: -80.226 Base-Backbone interact. energy: 2.471 local terms energy: -153.298314 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -197.825256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.825256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.825256 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.314 local terms energy: -144.455245 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: 6.925 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -180.617860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.617860 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -56.661 Base-Backbone interact. energy: -1.210 local terms energy: -104.583857 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: 9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -685.612953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.612953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.612953 (E_RNA) where: Base-Base interactions energy: -451.559 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.657 local terms energy: -233.397247 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -65.600 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -701.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.604338 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -197.807 Base-Backbone interact. energy: -1.815 local terms energy: -235.673311 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -60.116 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -624.184440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.184440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.184440 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -187.435 Base-Backbone interact. energy: 0.493 local terms energy: -219.528565 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -616.743609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743609 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -176.619 Base-Backbone interact. energy: -2.196 local terms energy: -210.159643 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.319 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -607.142795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.142795 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -168.723 Base-Backbone interact. energy: -1.330 local terms energy: -210.060401 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -52.267 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -407.631890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.631890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631890 (E_RNA) where: Base-Base interactions energy: -238.759 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.480 local terms energy: -168.393286 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -380.461613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.461613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.461613 (E_RNA) where: Base-Base interactions energy: -223.727 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.777 local terms energy: -155.958389 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -16.468 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -298.405325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.405325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.405325 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.794 local terms energy: -166.854830 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -27.387 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -201.301350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.301350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.301350 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -44.301 Base-Backbone interact. energy: -1.003 local terms energy: -142.495707 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -183.547758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.547758 (E_RNA) where: Base-Base interactions energy: -48.176 where: short stacking energy: -42.857 Base-Backbone interact. energy: 0.595 local terms energy: -135.967209 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.848 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -720.129184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.129184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.129184 (E_RNA) where: Base-Base interactions energy: -457.807 where: short stacking energy: -201.163 Base-Backbone interact. energy: -1.569 local terms energy: -260.753345 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -665.957152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.957152 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -201.503 Base-Backbone interact. energy: -1.063 local terms energy: -228.210769 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -622.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.338740 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -179.924 Base-Backbone interact. energy: 0.067 local terms energy: -224.296052 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -630.528363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.528363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.528363 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.162 local terms energy: -222.399185 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -57.430 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: 478 Temperature: 1.100000 Total energy: -601.839102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839102 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.581 local terms energy: -215.411723 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -385.787230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.787230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.787230 (E_RNA) where: Base-Base interactions energy: -208.317 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.699 local terms energy: -178.169180 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -398.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.835560 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -100.498 Base-Backbone interact. energy: -2.070 local terms energy: -178.511994 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -276.905442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.905442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.905442 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -91.591 Base-Backbone interact. energy: 1.343 local terms energy: -138.731619 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -21.163 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -211.664650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.664650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.664650 (E_RNA) where: Base-Base interactions energy: -80.292 where: short stacking energy: -51.762 Base-Backbone interact. energy: 0.458 local terms energy: -131.830048 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: 8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -188.597154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.597154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.597154 (E_RNA) where: Base-Base interactions energy: -57.287 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.004 local terms energy: -131.305818 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -726.967372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.967372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.967372 (E_RNA) where: Base-Base interactions energy: -484.559 where: short stacking energy: -209.778 Base-Backbone interact. energy: -0.401 local terms energy: -242.007330 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -641.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117263 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -193.640 Base-Backbone interact. energy: -1.342 local terms energy: -229.515833 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -625.022763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.022763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.022763 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -188.087 Base-Backbone interact. energy: -1.796 local terms energy: -214.751513 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -641.008156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.008156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.008156 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.938 local terms energy: -211.125822 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -588.293394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293394 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.622 local terms energy: -206.397438 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -52.190 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -418.867608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.867608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.867608 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.794 local terms energy: -179.348289 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -36.503 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -344.599510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599510 (E_RNA) where: Base-Base interactions energy: -175.281 where: short stacking energy: -87.633 Base-Backbone interact. energy: 0.513 local terms energy: -169.831519 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -207.059182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.059182 (E_RNA) where: Base-Base interactions energy: -62.643 where: short stacking energy: -39.460 Base-Backbone interact. energy: 0.397 local terms energy: -144.813445 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -276.830853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.830853 (E_RNA) where: Base-Base interactions energy: -126.905 where: short stacking energy: -72.326 Base-Backbone interact. energy: 1.673 local terms energy: -151.599281 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -182.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.300072 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.601 local terms energy: -106.026789 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -721.778982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.778982 (E_RNA) where: Base-Base interactions energy: -490.354 where: short stacking energy: -222.354 Base-Backbone interact. energy: -1.883 local terms energy: -229.541407 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -630.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.227845 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -185.089 Base-Backbone interact. energy: -0.966 local terms energy: -234.094759 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -622.123951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.123951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.123951 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -188.697 Base-Backbone interact. energy: -1.105 local terms energy: -217.904768 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973568 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -156.751 Base-Backbone interact. energy: -2.020 local terms energy: -197.638186 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -549.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246440 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.751 local terms energy: -197.451775 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -433.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022288 (E_RNA) where: Base-Base interactions energy: -258.642 where: short stacking energy: -128.749 Base-Backbone interact. energy: -1.241 local terms energy: -173.138621 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -371.884775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.884775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884775 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -101.206 Base-Backbone interact. energy: 1.022 local terms energy: -155.788315 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -22.260 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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -211.014458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014458 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -44.302 Base-Backbone interact. energy: -1.121 local terms energy: -136.289719 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: 5.846 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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -272.374514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.374514 (E_RNA) where: Base-Base interactions energy: -133.742 where: short stacking energy: -64.354 Base-Backbone interact. energy: -0.642 local terms energy: -137.990808 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -179.907542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.907542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.907542 (E_RNA) where: Base-Base interactions energy: -78.580 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.525 local terms energy: -100.802615 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.030 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -726.165021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.165021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.165021 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -218.803 Base-Backbone interact. energy: 1.975 local terms energy: -249.591222 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -671.177102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.177102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.177102 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -210.717 Base-Backbone interact. energy: 1.411 local terms energy: -253.640129 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -603.968693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.968693 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -190.191 Base-Backbone interact. energy: -0.214 local terms energy: -229.498821 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -608.869438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869438 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.022 local terms energy: -208.462016 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -56.140 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: 481 Temperature: 1.100000 Total energy: -520.634706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634706 (E_RNA) where: Base-Base interactions energy: -322.975 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.758 local terms energy: -196.901339 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -450.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994172 (E_RNA) where: Base-Base interactions energy: -270.897 where: short stacking energy: -131.427 Base-Backbone interact. energy: 0.251 local terms energy: -180.347883 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -382.688349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.688349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.688349 (E_RNA) where: Base-Base interactions energy: -236.416 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.378 local terms energy: -145.894331 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -18.004 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -298.982344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982344 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.945 local terms energy: -156.975359 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -220.245780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.245780 (E_RNA) where: Base-Base interactions energy: -99.588 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.756 local terms energy: -119.901556 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: 8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -183.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.880200 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.714 local terms energy: -128.187421 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: 11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -724.928423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.928423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.928423 (E_RNA) where: Base-Base interactions energy: -487.753 where: short stacking energy: -211.624 Base-Backbone interact. energy: 0.904 local terms energy: -238.079220 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -70.036 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -656.030053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.030053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.030053 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -201.729 Base-Backbone interact. energy: -0.723 local terms energy: -234.094049 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -633.614059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.614059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.614059 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -171.678 Base-Backbone interact. energy: -1.998 local terms energy: -222.304084 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.778824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778824 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -159.326 Base-Backbone interact. energy: -1.876 local terms energy: -224.170211 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -505.766998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766998 (E_RNA) where: Base-Base interactions energy: -302.292 where: short stacking energy: -137.996 Base-Backbone interact. energy: -2.281 local terms energy: -201.193666 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -418.417007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.417007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.417007 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.389 local terms energy: -165.920145 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -312.653327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.653327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.653327 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.695 local terms energy: -170.880304 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -369.673335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673335 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -82.136 Base-Backbone interact. energy: 2.246 local terms energy: -131.761934 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -208.860934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860934 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -57.642 Base-Backbone interact. energy: -1.343 local terms energy: -141.467843 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -8.972 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -192.841381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.841381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.841381 (E_RNA) where: Base-Base interactions energy: -53.793 where: short stacking energy: -46.266 Base-Backbone interact. energy: 4.300 local terms energy: -143.348567 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.144 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -724.409132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.409132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.409132 (E_RNA) where: Base-Base interactions energy: -485.308 where: short stacking energy: -210.893 Base-Backbone interact. energy: 0.039 local terms energy: -239.139775 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -685.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.872022 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -199.488 Base-Backbone interact. energy: -1.274 local terms energy: -236.192096 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -627.764876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.764876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.764876 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -198.344 Base-Backbone interact. energy: -0.533 local terms energy: -235.323416 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -61.738 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: 483 Temperature: 1.050000 Total energy: -618.618416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.618416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.618416 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.683 local terms energy: -220.233486 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -58.335 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -493.615751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.615751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.615751 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.678 local terms energy: -206.377952 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -419.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505439 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.647 local terms energy: -182.042297 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -311.275203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.275203 (E_RNA) where: Base-Base interactions energy: -157.039 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.869 local terms energy: -153.366519 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.062 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -345.199010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.199010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.199010 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -100.959 Base-Backbone interact. energy: -1.249 local terms energy: -147.232611 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -235.812276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812276 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -63.886 Base-Backbone interact. energy: -0.249 local terms energy: -129.219798 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -10.726 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -215.770933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770933 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.229 local terms energy: -142.420219 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -726.858821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.858821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.858821 (E_RNA) where: Base-Base interactions energy: -480.709 where: short stacking energy: -219.160 Base-Backbone interact. energy: -1.405 local terms energy: -244.743873 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -676.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.451307 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -198.325 Base-Backbone interact. energy: -1.279 local terms energy: -232.771395 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -64.857 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: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -635.129097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.129097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.129097 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.446 local terms energy: -217.852608 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.001119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001119 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.542 local terms energy: -222.937633 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -573.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139318 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -152.008 Base-Backbone interact. energy: 0.161 local terms energy: -228.506804 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -393.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.193984 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -109.460 Base-Backbone interact. energy: 0.670 local terms energy: -162.195756 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -396.702018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.702018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.702018 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -109.258 Base-Backbone interact. energy: -1.221 local terms energy: -159.648151 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -346.978663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.978663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.978663 (E_RNA) where: Base-Base interactions energy: -181.408 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.107 local terms energy: -165.464000 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -220.563764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563764 (E_RNA) where: Base-Base interactions energy: -90.181 where: short stacking energy: -46.342 Base-Backbone interact. energy: -1.117 local terms energy: -129.265076 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -187.939149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.939149 (E_RNA) where: Base-Base interactions energy: -62.193 where: short stacking energy: -55.587 Base-Backbone interact. energy: 2.466 local terms energy: -128.211590 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: 7.837 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -730.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.632550 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -212.577 Base-Backbone interact. energy: 0.650 local terms energy: -251.781032 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -667.208252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.208252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.208252 (E_RNA) where: Base-Base interactions energy: -453.840 where: short stacking energy: -193.478 Base-Backbone interact. energy: -2.098 local terms energy: -211.270119 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -630.983148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.983148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.983148 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -184.038 Base-Backbone interact. energy: -2.965 local terms energy: -220.784173 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -631.563355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.563355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.563355 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -184.855 Base-Backbone interact. energy: -1.825 local terms energy: -241.729644 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -63.980 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: 485 Temperature: 1.100000 Total energy: -531.651468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651468 (E_RNA) where: Base-Base interactions energy: -319.721 where: short stacking energy: -158.583 Base-Backbone interact. energy: -1.610 local terms energy: -210.321075 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -414.771394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.771394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.771394 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -111.487 Base-Backbone interact. energy: -2.209 local terms energy: -157.651056 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -391.573690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.573690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.573690 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.851 local terms energy: -159.309399 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -270.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.585323 (E_RNA) where: Base-Base interactions energy: -119.180 where: short stacking energy: -59.515 Base-Backbone interact. energy: -1.361 local terms energy: -150.044656 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -192.660581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.660581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.660581 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -64.813 Base-Backbone interact. energy: -0.568 local terms energy: -128.123886 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -2.079 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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -180.053828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.053828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.053828 (E_RNA) where: Base-Base interactions energy: -61.675 where: short stacking energy: -44.610 Base-Backbone interact. energy: 0.705 local terms energy: -119.083962 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.197 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -726.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.901146 (E_RNA) where: Base-Base interactions energy: -475.829 where: short stacking energy: -203.382 Base-Backbone interact. energy: -0.858 local terms energy: -250.214250 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -61.736 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -660.849151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.849151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.849151 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -182.852 Base-Backbone interact. energy: -1.073 local terms energy: -215.968743 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -636.868201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.868201 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -195.944 Base-Backbone interact. energy: -0.497 local terms energy: -226.124855 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -60.477 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -623.754031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.754031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754031 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -179.892 Base-Backbone interact. energy: -1.377 local terms energy: -223.297031 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -57.870 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: 486 Temperature: 1.100000 Total energy: -534.467624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.467624 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.154 local terms energy: -185.515122 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -391.658485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658485 (E_RNA) where: Base-Base interactions energy: -216.399 where: short stacking energy: -110.634 Base-Backbone interact. energy: -1.405 local terms energy: -173.854606 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -280.841857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.841857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.841857 (E_RNA) where: Base-Base interactions energy: -141.878 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.103 local terms energy: -138.860901 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -11.111 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -302.590801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.590801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.590801 (E_RNA) where: Base-Base interactions energy: -165.673 where: short stacking energy: -80.947 Base-Backbone interact. energy: 1.424 local terms energy: -138.341574 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -201.678615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.678615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.678615 (E_RNA) where: Base-Base interactions energy: -51.189 where: short stacking energy: -46.619 Base-Backbone interact. energy: 0.019 local terms energy: -150.509006 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -175.264706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.264706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264706 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -31.954 Base-Backbone interact. energy: -0.981 local terms energy: -124.021302 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: 8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -723.434536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.434536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.434536 (E_RNA) where: Base-Base interactions energy: -474.511 where: short stacking energy: -208.140 Base-Backbone interact. energy: -0.182 local terms energy: -248.740613 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -67.611 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -639.351245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.351245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.351245 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -192.781 Base-Backbone interact. energy: -0.285 local terms energy: -210.170023 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -53.626 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -603.210226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.210226 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.508 local terms energy: -221.444307 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -634.238053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.238053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.238053 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -177.894 Base-Backbone interact. energy: -0.857 local terms energy: -231.637374 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -57.450 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -523.050896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050896 (E_RNA) where: Base-Base interactions energy: -334.607 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.301 local terms energy: -187.142351 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -20.761 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -412.474397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.474397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.474397 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -116.460 Base-Backbone interact. energy: -1.579 local terms energy: -168.038844 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -265.969665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.969665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969665 (E_RNA) where: Base-Base interactions energy: -126.185 where: short stacking energy: -67.388 Base-Backbone interact. energy: -1.736 local terms energy: -138.048565 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -342.346040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346040 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -83.509 Base-Backbone interact. energy: 0.540 local terms energy: -152.240546 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -196.792279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.792279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.792279 (E_RNA) where: Base-Base interactions energy: -60.098 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.979 local terms energy: -135.715530 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: 8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -181.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.850280 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.535 local terms energy: -138.785990 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -719.889002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.889002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.889002 (E_RNA) where: Base-Base interactions energy: -471.644 where: short stacking energy: -200.576 Base-Backbone interact. energy: 0.369 local terms energy: -248.614565 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -648.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.443399 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -171.675 Base-Backbone interact. energy: -1.032 local terms energy: -221.343955 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -623.092261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.092261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092261 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -195.237 Base-Backbone interact. energy: -1.801 local terms energy: -216.179544 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -58.103 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -644.882391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.882391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.882391 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -192.854 Base-Backbone interact. energy: -1.727 local terms energy: -213.231775 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -60.955 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -531.963403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963403 (E_RNA) where: Base-Base interactions energy: -337.876 where: short stacking energy: -159.710 Base-Backbone interact. energy: 1.550 local terms energy: -195.637740 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -395.228903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228903 (E_RNA) where: Base-Base interactions energy: -220.693 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.664 local terms energy: -173.872015 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -324.363117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363117 (E_RNA) where: Base-Base interactions energy: -164.582 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.283 local terms energy: -159.498323 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -263.019995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.019995 (E_RNA) where: Base-Base interactions energy: -104.470 where: short stacking energy: -72.174 Base-Backbone interact. energy: 1.565 local terms energy: -160.115175 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -201.237871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.237871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.237871 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -54.177 Base-Backbone interact. energy: -1.751 local terms energy: -136.236558 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -187.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.144803 (E_RNA) where: Base-Base interactions energy: -65.894 where: short stacking energy: -45.782 Base-Backbone interact. energy: 0.494 local terms energy: -121.744871 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: 8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -723.943961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.943961 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -213.301 Base-Backbone interact. energy: -1.387 local terms energy: -238.658649 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -67.222 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -653.518465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.518465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.518465 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -184.604 Base-Backbone interact. energy: 0.730 local terms energy: -237.554236 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -625.195729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.195729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.195729 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -185.275 Base-Backbone interact. energy: -1.074 local terms energy: -213.452884 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -58.089 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -651.259482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.259482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.259482 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -196.228 Base-Backbone interact. energy: -0.959 local terms energy: -226.778178 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -573.978196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978196 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -163.762 Base-Backbone interact. energy: -1.784 local terms energy: -207.302552 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -405.616499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.616499 (E_RNA) where: Base-Base interactions energy: -248.122 where: short stacking energy: -123.116 Base-Backbone interact. energy: 1.426 local terms energy: -158.921247 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -314.487242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487242 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -91.922 Base-Backbone interact. energy: -1.661 local terms energy: -144.602153 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -21.561 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -241.722902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.722902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.722902 (E_RNA) where: Base-Base interactions energy: -111.158 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.278 local terms energy: -130.287176 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.983 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: 489 Temperature: 1.300000 Total energy: -213.409516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409516 (E_RNA) where: Base-Base interactions energy: -74.247 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.223 local terms energy: -138.938946 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -187.395689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.395689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.395689 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -47.246 Base-Backbone interact. energy: 5.483 local terms energy: -125.260857 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: 10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -713.907801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.907801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.907801 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -216.326 Base-Backbone interact. energy: -0.435 local terms energy: -243.028461 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -660.765506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765506 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -195.243 Base-Backbone interact. energy: -0.739 local terms energy: -239.663060 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -63.335 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -654.029444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.029444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.029444 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -182.172 Base-Backbone interact. energy: -0.137 local terms energy: -227.062759 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -612.576581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.576581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.576581 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.724 local terms energy: -219.893096 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -57.900 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: 490 Temperature: 1.100000 Total energy: -525.615385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615385 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -145.578 Base-Backbone interact. energy: 0.497 local terms energy: -195.619421 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -420.667969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.667969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.667969 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -115.772 Base-Backbone interact. energy: -2.958 local terms energy: -166.780083 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -348.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.480574 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -93.170 Base-Backbone interact. energy: -1.371 local terms energy: -151.126974 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -227.970875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.970875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.970875 (E_RNA) where: Base-Base interactions energy: -84.442 where: short stacking energy: -53.463 Base-Backbone interact. energy: -1.593 local terms energy: -141.935851 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -27.705 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -207.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.785678 (E_RNA) where: Base-Base interactions energy: -62.306 where: short stacking energy: -49.660 Base-Backbone interact. energy: 2.037 local terms energy: -147.516490 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -213.797551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.797551 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.445 local terms energy: -138.098104 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: 0.188 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -714.559886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.559886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559886 (E_RNA) where: Base-Base interactions energy: -459.887 where: short stacking energy: -201.053 Base-Backbone interact. energy: -1.191 local terms energy: -253.481585 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -665.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.507006 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -178.326 Base-Backbone interact. energy: 0.405 local terms energy: -233.459204 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -628.129615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.129615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.129615 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -180.987 Base-Backbone interact. energy: -0.528 local terms energy: -238.463335 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -61.964 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -573.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625275 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.471 local terms energy: -194.056510 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -27.277 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414229 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.564 local terms energy: -205.838789 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -55.016 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -388.900631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900631 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -113.020 Base-Backbone interact. energy: -1.506 local terms energy: -157.801508 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -336.048366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.048366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.048366 (E_RNA) where: Base-Base interactions energy: -170.600 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.981 local terms energy: -164.467628 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -200.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.072929 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -48.984 Base-Backbone interact. energy: 1.979 local terms energy: -133.897857 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -204.138629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138629 (E_RNA) where: Base-Base interactions energy: -71.448 where: short stacking energy: -66.856 Base-Backbone interact. energy: -1.566 local terms energy: -131.124646 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -185.073524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.073524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.073524 (E_RNA) where: Base-Base interactions energy: -46.699 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.718 local terms energy: -137.656312 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -718.800167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.800167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.800167 (E_RNA) where: Base-Base interactions energy: -464.617 where: short stacking energy: -203.962 Base-Backbone interact. energy: 0.989 local terms energy: -255.172408 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -680.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.339444 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -203.675 Base-Backbone interact. energy: -0.797 local terms energy: -234.812906 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -61.843 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: 492 Temperature: 1.000000 Total energy: -631.705114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.705114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.705114 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -182.148 Base-Backbone interact. energy: -1.338 local terms energy: -219.089293 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -55.999 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: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.339728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339728 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -159.052 Base-Backbone interact. energy: -2.812 local terms energy: -223.022962 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -52.156 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -565.151108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151108 (E_RNA) where: Base-Base interactions energy: -368.505 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.580 local terms energy: -196.066083 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -479.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258987 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.297 local terms energy: -183.191213 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -323.342218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342218 (E_RNA) where: Base-Base interactions energy: -159.679 where: short stacking energy: -95.552 Base-Backbone interact. energy: -1.146 local terms energy: -162.516912 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -217.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.874417 (E_RNA) where: Base-Base interactions energy: -87.531 where: short stacking energy: -57.026 Base-Backbone interact. energy: 0.114 local terms energy: -130.457435 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: 6.103 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -262.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.070002 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -70.155 Base-Backbone interact. energy: -1.460 local terms energy: -117.471040 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -190.015730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015730 (E_RNA) where: Base-Base interactions energy: -62.812 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.575 local terms energy: -126.628727 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.465 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -730.022919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.022919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.022919 (E_RNA) where: Base-Base interactions energy: -490.445 where: short stacking energy: -212.988 Base-Backbone interact. energy: -0.613 local terms energy: -238.964368 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -676.597862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.597862 (E_RNA) where: Base-Base interactions energy: -446.118 where: short stacking energy: -193.943 Base-Backbone interact. energy: -1.712 local terms energy: -228.768328 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -638.550147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.550147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.550147 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -183.660 Base-Backbone interact. energy: -0.513 local terms energy: -229.073579 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -619.740469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.740469 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.214 local terms energy: -213.529478 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -55.918 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: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -555.975717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975717 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -142.099 Base-Backbone interact. energy: -1.161 local terms energy: -189.250449 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -38.331 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -430.203576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.203576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.203576 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -115.789 Base-Backbone interact. energy: -1.699 local terms energy: -161.396271 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -347.473799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473799 (E_RNA) where: Base-Base interactions energy: -189.995 where: short stacking energy: -110.728 Base-Backbone interact. energy: -1.234 local terms energy: -156.244288 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -279.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.122462 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -73.493 Base-Backbone interact. energy: 0.689 local terms energy: -135.416683 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -210.143748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.143748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143748 (E_RNA) where: Base-Base interactions energy: -81.708 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.557 local terms energy: -127.878067 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -187.632432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.632432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.632432 (E_RNA) where: Base-Base interactions energy: -49.234 where: short stacking energy: -51.521 Base-Backbone interact. energy: -0.912 local terms energy: -137.486271 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -720.394953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.394953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.394953 (E_RNA) where: Base-Base interactions energy: -480.495 where: short stacking energy: -204.173 Base-Backbone interact. energy: 1.244 local terms energy: -241.144023 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -686.357377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.357377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.357377 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -195.296 Base-Backbone interact. energy: -0.884 local terms energy: -226.030556 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -68.428 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -645.489436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.489436 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.631 local terms energy: -239.721117 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -55.938 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -594.689427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689427 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -161.893 Base-Backbone interact. energy: 1.351 local terms energy: -202.038392 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -546.325377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.325377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325377 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.967 local terms energy: -208.326767 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -30.487 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -463.385759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.385759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.385759 (E_RNA) where: Base-Base interactions energy: -294.055 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.620 local terms energy: -168.711429 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -294.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.384238 (E_RNA) where: Base-Base interactions energy: -139.477 where: short stacking energy: -85.337 Base-Backbone interact. energy: -1.669 local terms energy: -153.237927 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -294.443402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.443402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443402 (E_RNA) where: Base-Base interactions energy: -143.748 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.888 local terms energy: -149.807132 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -203.196588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.196588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.196588 (E_RNA) where: Base-Base interactions energy: -73.967 where: short stacking energy: -57.749 Base-Backbone interact. energy: 0.067 local terms energy: -129.296756 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -192.605725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.605725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.605725 (E_RNA) where: Base-Base interactions energy: -46.677 where: short stacking energy: -44.133 Base-Backbone interact. energy: -1.201 local terms energy: -144.728120 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: 4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -735.829177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.829177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.829177 (E_RNA) where: Base-Base interactions energy: -494.229 where: short stacking energy: -211.516 Base-Backbone interact. energy: -0.663 local terms energy: -240.937113 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -683.604495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.604495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.604495 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -193.486 Base-Backbone interact. energy: 0.370 local terms energy: -240.052421 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -636.595560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.595560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.595560 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.378 local terms energy: -225.083342 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -589.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853436 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.721 local terms energy: -221.438600 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -49.502 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -516.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571537 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.922 local terms energy: -178.526637 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -37.015 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: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -477.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821955 (E_RNA) where: Base-Base interactions energy: -296.622 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.573 local terms energy: -180.626988 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -291.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.864096 (E_RNA) where: Base-Base interactions energy: -151.085 where: short stacking energy: -67.722 Base-Backbone interact. energy: 4.060 local terms energy: -144.838754 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.167 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: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -227.744888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.744888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.744888 (E_RNA) where: Base-Base interactions energy: -100.847 where: short stacking energy: -59.186 Base-Backbone interact. energy: -1.443 local terms energy: -125.454507 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: 6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -288.843450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.843450 (E_RNA) where: Base-Base interactions energy: -130.546 where: short stacking energy: -63.557 Base-Backbone interact. energy: -1.188 local terms energy: -157.109212 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -185.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.540060 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.889 local terms energy: -120.944782 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: 4.608 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -713.303075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.303075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.303075 (E_RNA) where: Base-Base interactions energy: -458.243 where: short stacking energy: -197.374 Base-Backbone interact. energy: -1.957 local terms energy: -253.102468 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -696.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.688931 (E_RNA) where: Base-Base interactions energy: -467.311 where: short stacking energy: -197.511 Base-Backbone interact. energy: -0.259 local terms energy: -229.118906 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -633.159150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.159150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.159150 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.186 local terms energy: -214.660828 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -584.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708280 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -152.935 Base-Backbone interact. energy: 0.944 local terms energy: -210.211045 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -515.204925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204925 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.490 local terms energy: -191.155194 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -433.339757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.339757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.339757 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.581 local terms energy: -170.763547 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -25.787 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -337.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811831 (E_RNA) where: Base-Base interactions energy: -169.130 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.629 local terms energy: -168.052942 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -222.334563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.334563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.334563 (E_RNA) where: Base-Base interactions energy: -90.634 where: short stacking energy: -56.779 Base-Backbone interact. energy: 0.956 local terms energy: -132.656555 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -268.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573699 (E_RNA) where: Base-Base interactions energy: -129.576 where: short stacking energy: -58.940 Base-Backbone interact. energy: -0.972 local terms energy: -138.025416 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -193.753616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.753616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.753616 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -57.806 Base-Backbone interact. energy: 2.278 local terms energy: -120.945648 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -13.869 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -734.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.416006 (E_RNA) where: Base-Base interactions energy: -477.794 where: short stacking energy: -223.872 Base-Backbone interact. energy: -1.845 local terms energy: -254.777387 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -75.143 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -669.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.273472 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -200.440 Base-Backbone interact. energy: -1.242 local terms energy: -236.552045 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -642.351329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.351329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.351329 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -186.178 Base-Backbone interact. energy: -2.244 local terms energy: -213.570414 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -577.376144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.376144 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -160.457 Base-Backbone interact. energy: 0.485 local terms energy: -205.370422 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -538.071541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.071541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071541 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.065 local terms energy: -193.145041 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -43.747 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -391.336908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336908 (E_RNA) where: Base-Base interactions energy: -212.274 where: short stacking energy: -110.021 Base-Backbone interact. energy: 2.233 local terms energy: -181.294962 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -15.795 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -334.582109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.582109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582109 (E_RNA) where: Base-Base interactions energy: -158.704 where: short stacking energy: -76.294 Base-Backbone interact. energy: 1.469 local terms energy: -177.346903 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -304.074609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.074609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.074609 (E_RNA) where: Base-Base interactions energy: -146.114 where: short stacking energy: -68.289 Base-Backbone interact. energy: 0.117 local terms energy: -158.078151 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -263.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.083258 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.015 local terms energy: -127.170247 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.288 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -190.667604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.667604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.667604 (E_RNA) where: Base-Base interactions energy: -60.207 where: short stacking energy: -38.848 Base-Backbone interact. energy: -1.937 local terms energy: -128.523186 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/OPI-AS1_HuR-35253b30_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -730.049997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.049997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.049997 (E_RNA) where: Base-Base interactions energy: -487.332 where: short stacking energy: -217.415 Base-Backbone interact. energy: -0.250 local terms energy: -242.467834 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -691.069725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.069725 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.980 local terms energy: -243.046529 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -74.090 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -627.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.112988 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -195.881 Base-Backbone interact. energy: 3.118 local terms energy: -216.710764 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -61.021 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -620.314059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.314059 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.570 local terms energy: -224.809327 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -58.920 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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -503.522108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.522108 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -133.627 Base-Backbone interact. energy: 0.372 local terms energy: -172.641223 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -406.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.112662 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -108.235 Base-Backbone interact. energy: -1.258 local terms energy: -176.889934 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -330.345065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.345065 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.783 local terms energy: -157.778848 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -18.552 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -260.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.354850 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.729 local terms energy: -142.941260 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -275.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.417641 (E_RNA) where: Base-Base interactions energy: -154.035 where: short stacking energy: -66.556 Base-Backbone interact. energy: 0.028 local terms energy: -121.411085 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -5.993 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -194.267754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.267754 (E_RNA) where: Base-Base interactions energy: -65.021 where: short stacking energy: -53.397 Base-Backbone interact. energy: -0.570 local terms energy: -128.677003 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)