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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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/STARD13-AS_Arun-46585780/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STARD13-AS_Arun-46585780/inputs/seq.fa: 1 curr_seq: _AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGAAUAUCCUGAAUUAGCUACAUUAAUGUUAGAACCAUUUGGACCUCACCCAGGACUUCAACUACAUU 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -266.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888211 (E_RNA) where: Base-Base interactions energy: 5.858 where: short stacking energy: 5.858 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: -359.135117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.135117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.135117 (E_RNA) where: Base-Base interactions energy: -157.384 where: short stacking energy: -146.573 Base-Backbone interact. energy: 0.039 local terms energy: -201.790621 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -340.397206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.397206 (E_RNA) where: Base-Base interactions energy: -146.326 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.637 local terms energy: -193.434129 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -331.849379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849379 (E_RNA) where: Base-Base interactions energy: -145.743 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.568 local terms energy: -185.537945 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -297.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.336571 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.198 local terms energy: -172.934599 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -22.881 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -286.953938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.953938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.953938 (E_RNA) where: Base-Base interactions energy: -104.955 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.106 local terms energy: -181.892844 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -289.745754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.745754 (E_RNA) where: Base-Base interactions energy: -129.758 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.361 local terms energy: -159.625897 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -17.384 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -266.812857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.812857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.812857 (E_RNA) where: Base-Base interactions energy: 3.418 where: short stacking energy: 3.418 Base-Backbone interact. energy: -0.000 local terms energy: -270.230702 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -31.105 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -265.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544180 (E_RNA) where: Base-Base interactions energy: 3.352 where: short stacking energy: 3.352 Base-Backbone interact. energy: -0.000 local terms energy: -268.895875 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -30.862 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -265.544326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544326 (E_RNA) where: Base-Base interactions energy: 3.352 where: short stacking energy: 3.352 Base-Backbone interact. energy: -0.000 local terms energy: -268.895875 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -30.862 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -265.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544464 (E_RNA) where: Base-Base interactions energy: 3.351 where: short stacking energy: 3.351 Base-Backbone interact. energy: -0.000 local terms energy: -268.895875 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -30.862 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -415.297376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.297376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.297376 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -150.530 Base-Backbone interact. energy: 0.066 local terms energy: -196.321021 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -31.599 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -423.214256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.214256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.214256 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.219 local terms energy: -209.507513 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -341.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.261745 (E_RNA) where: Base-Base interactions energy: -147.235 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.904 local terms energy: -193.122452 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -38.519 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -342.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082288 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -118.859 Base-Backbone interact. energy: -1.044 local terms energy: -169.327395 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -24.235 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -312.342647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.342647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.342647 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.462 local terms energy: -166.103840 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -290.726192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.726192 (E_RNA) where: Base-Base interactions energy: -132.658 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.939 local terms energy: -157.129338 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -6.543 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -237.784537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.784537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.784537 (E_RNA) where: Base-Base interactions energy: -90.546 where: short stacking energy: -76.051 Base-Backbone interact. energy: -1.387 local terms energy: -145.851279 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -9.937 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -209.025570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.025570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.025570 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -55.222 Base-Backbone interact. energy: 2.228 local terms energy: -133.110167 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668069 (E_RNA) where: Base-Base interactions energy: -83.200 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.225 local terms energy: -141.243620 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -261.368368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.368368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.368368 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -59.570 Base-Backbone interact. energy: 5.097 local terms energy: -122.776999 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: 7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -471.024099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.024099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.024099 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.148 local terms energy: -218.367307 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.160 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.495973 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -142.351 Base-Backbone interact. energy: -1.746 local terms energy: -197.917609 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -372.833572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.833572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.833572 (E_RNA) where: Base-Base interactions energy: -189.969 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.327 local terms energy: -182.537164 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -31.892 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: 4 Temperature: 1.050000 Total energy: -311.848217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.848217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.848217 (E_RNA) where: Base-Base interactions energy: -140.006 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.768 local terms energy: -171.074789 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -365.240768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240768 (E_RNA) where: Base-Base interactions energy: -199.641 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.842 local terms energy: -164.758050 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -24.164 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -292.878914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.878914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.878914 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -81.127 Base-Backbone interact. energy: 1.479 local terms energy: -160.247799 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -315.275462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.275462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.275462 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.474 local terms energy: -146.263122 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -237.105769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105769 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -76.587 Base-Backbone interact. energy: 0.920 local terms energy: -139.315869 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -215.370123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.370123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.370123 (E_RNA) where: Base-Base interactions energy: -83.886 where: short stacking energy: -50.802 Base-Backbone interact. energy: 0.329 local terms energy: -131.813644 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: 5.690 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -195.501508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.501508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.501508 (E_RNA) where: Base-Base interactions energy: -79.152 where: short stacking energy: -52.196 Base-Backbone interact. energy: 1.274 local terms energy: -117.623960 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -466.657374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657374 (E_RNA) where: Base-Base interactions energy: -250.992 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.785 local terms energy: -214.879584 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -477.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589007 (E_RNA) where: Base-Base interactions energy: -273.691 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.303 local terms energy: -203.594153 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -389.506071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.506071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.506071 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.006 local terms energy: -193.304654 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -24.670 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.012844 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -122.511 Base-Backbone interact. energy: -1.298 local terms energy: -179.634942 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -28.713 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -284.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.271670 (E_RNA) where: Base-Base interactions energy: -127.417 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.407 local terms energy: -156.448240 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -323.451210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.451210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451210 (E_RNA) where: Base-Base interactions energy: -141.859 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.481 local terms energy: -181.111263 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -19.993 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -288.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502450 (E_RNA) where: Base-Base interactions energy: -135.278 where: short stacking energy: -67.086 Base-Backbone interact. energy: -1.716 local terms energy: -151.508813 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -209.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.054259 (E_RNA) where: Base-Base interactions energy: -85.784 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.697 local terms energy: -122.573439 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -214.038172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.038172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.038172 (E_RNA) where: Base-Base interactions energy: -80.672 where: short stacking energy: -51.374 Base-Backbone interact. energy: -1.995 local terms energy: -131.371497 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 2.363 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -200.973497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.973497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.973497 (E_RNA) where: Base-Base interactions energy: -69.488 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.971 local terms energy: -130.514202 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -512.112798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112798 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -160.694 Base-Backbone interact. energy: 0.171 local terms energy: -195.037901 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -433.423377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.423377 (E_RNA) where: Base-Base interactions energy: -233.613 where: short stacking energy: -146.976 Base-Backbone interact. energy: -1.063 local terms energy: -198.747100 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -37.972 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -521.714145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.714145 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.287 local terms energy: -178.474301 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -26.764 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -378.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763570 (E_RNA) where: Base-Base interactions energy: -201.278 where: short stacking energy: -114.096 Base-Backbone interact. energy: -1.351 local terms energy: -176.134236 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -346.453004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.453004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.453004 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -97.622 Base-Backbone interact. energy: -1.600 local terms energy: -163.515694 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -293.317359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.317359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.317359 (E_RNA) where: Base-Base interactions energy: -143.944 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.453 local terms energy: -148.920049 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -303.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.781616 (E_RNA) where: Base-Base interactions energy: -152.937 where: short stacking energy: -90.632 Base-Backbone interact. energy: 0.554 local terms energy: -151.399245 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -225.726087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.726087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.726087 (E_RNA) where: Base-Base interactions energy: -78.404 where: short stacking energy: -56.120 Base-Backbone interact. energy: 1.627 local terms energy: -148.948984 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -9.028 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: 6 Temperature: 1.300000 Total energy: -195.572124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572124 (E_RNA) where: Base-Base interactions energy: -59.824 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.710 local terms energy: -135.038766 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: 12.385 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: 6 Temperature: 1.350000 Total energy: -191.826551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.826551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.826551 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.067 local terms energy: -116.841889 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: 6.454 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -575.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284889 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.388 local terms energy: -212.516071 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -557.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003125 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -151.528 Base-Backbone interact. energy: 1.798 local terms energy: -193.885892 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -401.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431579 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -134.674 Base-Backbone interact. energy: 0.930 local terms energy: -188.140435 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -381.493730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.493730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.493730 (E_RNA) where: Base-Base interactions energy: -186.989 where: short stacking energy: -118.240 Base-Backbone interact. energy: -1.354 local terms energy: -193.150284 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -32.300 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: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -403.639820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639820 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.978 local terms energy: -183.921022 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -392.798963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.798963 (E_RNA) where: Base-Base interactions energy: -215.137 where: short stacking energy: -115.083 Base-Backbone interact. energy: -1.370 local terms energy: -176.292220 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -251.360963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.360963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.360963 (E_RNA) where: Base-Base interactions energy: -117.965 where: short stacking energy: -64.390 Base-Backbone interact. energy: -1.683 local terms energy: -131.713415 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -255.494464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.494464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.494464 (E_RNA) where: Base-Base interactions energy: -93.035 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.102 local terms energy: -162.356879 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: 0.453 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -204.102218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.102218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.102218 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -47.093 Base-Backbone interact. energy: 1.723 local terms energy: -133.750369 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: 9.034 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -190.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884537 (E_RNA) where: Base-Base interactions energy: -91.028 where: short stacking energy: -50.119 Base-Backbone interact. energy: 2.894 local terms energy: -102.750030 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: 7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -629.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.043492 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -172.686 Base-Backbone interact. energy: 0.015 local terms energy: -208.233369 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.297 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -536.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311562 (E_RNA) where: Base-Base interactions energy: -329.255 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.911 local terms energy: -206.145876 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -457.262833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262833 (E_RNA) where: Base-Base interactions energy: -276.112 where: short stacking energy: -141.748 Base-Backbone interact. energy: 0.126 local terms energy: -181.276004 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -433.595742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.595742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.595742 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -147.742 Base-Backbone interact. energy: 0.155 local terms energy: -181.995297 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -414.436829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.436829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.436829 (E_RNA) where: Base-Base interactions energy: -231.552 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.573 local terms energy: -182.312052 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -28.820 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -374.645075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.645075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.645075 (E_RNA) where: Base-Base interactions energy: -200.808 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.856 local terms energy: -172.980801 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -28.390 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -273.208780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.208780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.208780 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -75.914 Base-Backbone interact. energy: -1.328 local terms energy: -135.646554 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.452 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -226.399885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.399885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.399885 (E_RNA) where: Base-Base interactions energy: -104.232 where: short stacking energy: -76.906 Base-Backbone interact. energy: -1.387 local terms energy: -120.780087 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: 2.238 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -224.472745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.472745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.472745 (E_RNA) where: Base-Base interactions energy: -112.776 where: short stacking energy: -46.020 Base-Backbone interact. energy: 0.906 local terms energy: -112.603535 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -22.394 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -205.425791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.425791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.425791 (E_RNA) where: Base-Base interactions energy: -84.198 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.155 local terms energy: -121.072909 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: 9.297 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -604.021592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021592 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -175.590 Base-Backbone interact. energy: 0.366 local terms energy: -200.021218 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.965 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -497.389072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.389072 (E_RNA) where: Base-Base interactions energy: -291.475 where: short stacking energy: -156.663 Base-Backbone interact. energy: 0.150 local terms energy: -206.064292 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -532.657261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657261 (E_RNA) where: Base-Base interactions energy: -350.453 where: short stacking energy: -131.955 Base-Backbone interact. energy: 0.062 local terms energy: -182.265628 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -474.303834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303834 (E_RNA) where: Base-Base interactions energy: -281.688 where: short stacking energy: -145.944 Base-Backbone interact. energy: 1.074 local terms energy: -193.690471 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -378.565153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.565153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.565153 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.706 local terms energy: -175.262736 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -28.238 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: 9 Temperature: 1.150000 Total energy: -365.958077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958077 (E_RNA) where: Base-Base interactions energy: -205.769 where: short stacking energy: -101.852 Base-Backbone interact. energy: -1.490 local terms energy: -158.699212 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -285.031775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.031775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.031775 (E_RNA) where: Base-Base interactions energy: -145.240 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.378 local terms energy: -139.413190 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -238.207135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.207135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.207135 (E_RNA) where: Base-Base interactions energy: -92.730 where: short stacking energy: -59.025 Base-Backbone interact. energy: -1.323 local terms energy: -144.154346 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -230.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.037397 (E_RNA) where: Base-Base interactions energy: -96.619 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.115 local terms energy: -133.304059 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -196.401722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401722 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.983 local terms energy: -125.653468 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -601.437798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437798 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -153.609 Base-Backbone interact. energy: -2.084 local terms energy: -203.697713 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -38.702 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -499.922985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.922985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.922985 (E_RNA) where: Base-Base interactions energy: -298.781 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.656 local terms energy: -201.798397 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -574.692568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692568 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.858 local terms energy: -205.379163 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -490.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379514 (E_RNA) where: Base-Base interactions energy: -296.639 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.390 local terms energy: -193.350915 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -475.344452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344452 (E_RNA) where: Base-Base interactions energy: -301.795 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.429 local terms energy: -173.121195 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -326.143987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.143987 (E_RNA) where: Base-Base interactions energy: -158.327 where: short stacking energy: -101.932 Base-Backbone interact. energy: -1.525 local terms energy: -166.292942 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -16.802 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -263.549402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.549402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549402 (E_RNA) where: Base-Base interactions energy: -103.945 where: short stacking energy: -70.993 Base-Backbone interact. energy: -1.008 local terms energy: -158.596262 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -255.719859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.719859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.719859 (E_RNA) where: Base-Base interactions energy: -117.747 where: short stacking energy: -72.629 Base-Backbone interact. energy: 2.251 local terms energy: -140.224243 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -204.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576303 (E_RNA) where: Base-Base interactions energy: -79.943 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.319 local terms energy: -124.314163 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -186.666456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.666456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.666456 (E_RNA) where: Base-Base interactions energy: -59.110 where: short stacking energy: -37.435 Base-Backbone interact. energy: 2.058 local terms energy: -129.614397 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 12.075 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -606.964393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964393 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.530 local terms energy: -192.819906 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -627.404768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.404768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.404768 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -187.735 Base-Backbone interact. energy: -0.066 local terms energy: -208.224484 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -501.264286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264286 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -146.776 Base-Backbone interact. energy: 1.282 local terms energy: -219.381089 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -41.293 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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -515.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678001 (E_RNA) where: Base-Base interactions energy: -317.287 where: short stacking energy: -138.697 Base-Backbone interact. energy: 1.183 local terms energy: -199.573782 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -37.812 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: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -524.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467460 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.838 local terms energy: -170.118918 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -338.675065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.675065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.675065 (E_RNA) where: Base-Base interactions energy: -157.792 where: short stacking energy: -66.103 Base-Backbone interact. energy: 1.578 local terms energy: -182.460983 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -245.948211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948211 (E_RNA) where: Base-Base interactions energy: -118.467 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.571 local terms energy: -126.910673 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -1.397 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -223.537614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.537614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537614 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -72.016 Base-Backbone interact. energy: -1.360 local terms energy: -143.432472 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -233.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.298347 (E_RNA) where: Base-Base interactions energy: -102.526 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.636 local terms energy: -130.137191 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.516 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -201.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250289 (E_RNA) where: Base-Base interactions energy: -75.769 where: short stacking energy: -66.389 Base-Backbone interact. energy: -1.113 local terms energy: -124.368364 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -613.740817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.740817 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.199 local terms energy: -201.451793 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -39.479 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -646.683947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.683947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.683947 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -205.118 Base-Backbone interact. energy: -0.936 local terms energy: -210.721153 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -478.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.118281 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -133.036 Base-Backbone interact. energy: -1.874 local terms energy: -182.230523 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -28.293 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -500.557982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557982 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -150.511 Base-Backbone interact. energy: -2.169 local terms energy: -185.911113 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -543.940416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940416 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -148.754 Base-Backbone interact. energy: -1.741 local terms energy: -186.985388 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -362.317391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.317391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.317391 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -132.486 Base-Backbone interact. energy: 0.323 local terms energy: -173.146904 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -277.916532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916532 (E_RNA) where: Base-Base interactions energy: -136.456 where: short stacking energy: -71.044 Base-Backbone interact. energy: -3.235 local terms energy: -138.225006 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -242.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621518 (E_RNA) where: Base-Base interactions energy: -107.596 where: short stacking energy: -69.078 Base-Backbone interact. energy: 1.082 local terms energy: -136.107373 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.305 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -195.934899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.934899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.934899 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -39.208 Base-Backbone interact. energy: 1.152 local terms energy: -124.848184 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -197.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.236519 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -51.554 Base-Backbone interact. energy: 0.064 local terms energy: -127.740978 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: 4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -624.056384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.056384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.056384 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -179.481 Base-Backbone interact. energy: -1.704 local terms energy: -189.985245 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -644.246671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.246671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.246671 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -180.733 Base-Backbone interact. energy: -0.613 local terms energy: -230.076404 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -495.604804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.604804 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -159.124 Base-Backbone interact. energy: -1.003 local terms energy: -191.851798 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -556.995364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995364 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -157.235 Base-Backbone interact. energy: -1.105 local terms energy: -191.568272 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.580 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -497.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905406 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.775 local terms energy: -170.129427 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -33.255 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -305.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.832282 (E_RNA) where: Base-Base interactions energy: -144.003 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.523 local terms energy: -161.306126 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -18.770 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -307.354242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.354242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354242 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -88.012 Base-Backbone interact. energy: 1.442 local terms energy: -159.379933 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -13.173 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -319.566563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.566563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.566563 (E_RNA) where: Base-Base interactions energy: -176.886 where: short stacking energy: -103.250 Base-Backbone interact. energy: 0.052 local terms energy: -142.731895 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -215.028148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028148 (E_RNA) where: Base-Base interactions energy: -77.144 where: short stacking energy: -66.955 Base-Backbone interact. energy: -1.621 local terms energy: -136.263742 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: 9.726 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: 13 Temperature: 1.350000 Total energy: -222.314748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.314748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.314748 (E_RNA) where: Base-Base interactions energy: -80.753 where: short stacking energy: -53.398 Base-Backbone interact. energy: 1.176 local terms energy: -142.738478 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -672.445184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.445184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.445184 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.904 local terms energy: -229.128062 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -594.636500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636500 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.641 local terms energy: -206.328538 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -580.643387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643387 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -145.396 Base-Backbone interact. energy: 0.128 local terms energy: -187.565246 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -30.184 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -473.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703359 (E_RNA) where: Base-Base interactions energy: -284.911 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.670 local terms energy: -188.122604 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.171 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -514.165960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.165960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165960 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.183 local terms energy: -189.548425 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -295.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.734703 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -99.010 Base-Backbone interact. energy: -1.372 local terms energy: -154.724735 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -295.347815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.347815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.347815 (E_RNA) where: Base-Base interactions energy: -128.404 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.171 local terms energy: -166.772927 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -15.790 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -256.518950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.518950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.518950 (E_RNA) where: Base-Base interactions energy: -121.076 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.789 local terms energy: -134.654126 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: 11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -246.465106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.465106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.465106 (E_RNA) where: Base-Base interactions energy: -113.479 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.560 local terms energy: -132.426740 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -193.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.406714 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -55.454 Base-Backbone interact. energy: -1.533 local terms energy: -122.225184 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -672.101063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.101063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.101063 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -197.667 Base-Backbone interact. energy: -2.426 local terms energy: -219.018796 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -51.820 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -610.824000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824000 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.868 local terms energy: -197.893617 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -41.840 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -584.572563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572563 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -147.262 Base-Backbone interact. energy: 0.601 local terms energy: -176.119793 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -565.270337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270337 (E_RNA) where: Base-Base interactions energy: -351.655 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.070 local terms energy: -213.545893 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.761965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.761965 (E_RNA) where: Base-Base interactions energy: -278.672 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.231 local terms energy: -186.859556 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -37.633 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -322.317551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.317551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317551 (E_RNA) where: Base-Base interactions energy: -167.872 where: short stacking energy: -92.425 Base-Backbone interact. energy: 0.299 local terms energy: -154.744230 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -14.557 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -307.494052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.494052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494052 (E_RNA) where: Base-Base interactions energy: -166.908 where: short stacking energy: -84.746 Base-Backbone interact. energy: -1.837 local terms energy: -138.748890 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -244.460359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.460359 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -53.744 Base-Backbone interact. energy: -0.080 local terms energy: -153.847674 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -13.130 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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -211.078681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.078681 (E_RNA) where: Base-Base interactions energy: -101.080 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.854 local terms energy: -109.144707 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: 5.455 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -178.371407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.371407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.371407 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -44.997 Base-Backbone interact. energy: 0.848 local terms energy: -125.384215 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -628.432924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.432924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.432924 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -167.692 Base-Backbone interact. energy: -1.403 local terms energy: -200.105367 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -670.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.453433 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -191.211 Base-Backbone interact. energy: -1.537 local terms energy: -214.547543 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -618.559653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.559653 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.081 local terms energy: -218.859650 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -569.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184475 (E_RNA) where: Base-Base interactions energy: -371.098 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.552 local terms energy: -197.534465 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -478.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.129478 (E_RNA) where: Base-Base interactions energy: -278.029 where: short stacking energy: -146.448 Base-Backbone interact. energy: 0.282 local terms energy: -200.382939 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -316.023970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.023970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.023970 (E_RNA) where: Base-Base interactions energy: -147.733 where: short stacking energy: -100.519 Base-Backbone interact. energy: -1.189 local terms energy: -167.101634 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -13.716 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -325.714306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.714306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.714306 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -94.467 Base-Backbone interact. energy: -1.049 local terms energy: -145.436403 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -310.163760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.163760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.163760 (E_RNA) where: Base-Base interactions energy: -165.319 where: short stacking energy: -94.565 Base-Backbone interact. energy: 1.392 local terms energy: -146.236649 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -221.587833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.587833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587833 (E_RNA) where: Base-Base interactions energy: -89.754 where: short stacking energy: -47.875 Base-Backbone interact. energy: -1.564 local terms energy: -130.269756 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -193.133468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.133468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.133468 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -40.067 Base-Backbone interact. energy: -1.116 local terms energy: -148.496838 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: 6.336 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -623.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284322 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -170.353 Base-Backbone interact. energy: -1.245 local terms energy: -222.501252 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -631.069573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069573 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.718 local terms energy: -215.442591 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -662.520131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.520131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.520131 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -202.415 Base-Backbone interact. energy: -1.713 local terms energy: -209.040226 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -62.141 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -577.468194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.468194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468194 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.674 local terms energy: -215.018264 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -439.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.947573 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.304 local terms energy: -189.944900 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -44.427 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -318.250188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250188 (E_RNA) where: Base-Base interactions energy: -150.499 where: short stacking energy: -85.156 Base-Backbone interact. energy: -1.097 local terms energy: -166.653754 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -15.268 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -341.406048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.406048 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -92.641 Base-Backbone interact. energy: -1.138 local terms energy: -170.531069 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -12.544 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -316.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531172 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.883 local terms energy: -163.890163 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -16.903 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: 17 Temperature: 1.300000 Total energy: -243.320421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.320421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.320421 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -64.317 Base-Backbone interact. energy: 5.881 local terms energy: -138.989883 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -215.952619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952619 (E_RNA) where: Base-Base interactions energy: -83.346 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.546 local terms energy: -132.060537 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -611.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.528362 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -174.224 Base-Backbone interact. energy: 1.172 local terms energy: -228.497908 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -606.166035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166035 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -157.494 Base-Backbone interact. energy: -1.500 local terms energy: -208.426588 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -37.020 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -673.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.426730 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -197.370 Base-Backbone interact. energy: 0.739 local terms energy: -230.672083 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -618.609527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.609527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609527 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -179.406 Base-Backbone interact. energy: -2.441 local terms energy: -207.380028 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -480.740466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740466 (E_RNA) where: Base-Base interactions energy: -297.792 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.683 local terms energy: -182.264739 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -42.782 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -291.383438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.383438 (E_RNA) where: Base-Base interactions energy: -143.221 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.620 local terms energy: -147.542683 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -331.043251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.043251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.043251 (E_RNA) where: Base-Base interactions energy: -167.828 where: short stacking energy: -94.789 Base-Backbone interact. energy: -1.020 local terms energy: -162.195553 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -13.309 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -219.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.432695 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.314 local terms energy: -125.611437 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -15.009 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -202.809409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.809409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.809409 (E_RNA) where: Base-Base interactions energy: -75.960 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.768 local terms energy: -126.081541 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -203.988912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.988912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.988912 (E_RNA) where: Base-Base interactions energy: -75.432 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.121 local terms energy: -128.436149 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -1.961 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -633.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.567991 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -190.220 Base-Backbone interact. energy: -0.765 local terms energy: -219.321694 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -51.683 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -688.523786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.523786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.523786 (E_RNA) where: Base-Base interactions energy: -470.465 where: short stacking energy: -206.700 Base-Backbone interact. energy: -1.273 local terms energy: -216.785819 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -581.597291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597291 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -152.446 Base-Backbone interact. energy: -1.036 local terms energy: -182.042237 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -27.568 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: 19 Temperature: 1.050000 Total energy: -579.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965091 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -165.102 Base-Backbone interact. energy: 2.266 local terms energy: -189.467875 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -471.636561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.636561 (E_RNA) where: Base-Base interactions energy: -293.890 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.466 local terms energy: -177.280609 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -26.997 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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -367.946124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.946124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.946124 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.119 local terms energy: -158.944601 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -332.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099892 (E_RNA) where: Base-Base interactions energy: -193.401 where: short stacking energy: -87.126 Base-Backbone interact. energy: 0.116 local terms energy: -138.814621 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -236.452524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.452524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.452524 (E_RNA) where: Base-Base interactions energy: -95.133 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.436 local terms energy: -140.883342 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: 5.740 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -217.956132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.956132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956132 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -60.691 Base-Backbone interact. energy: 0.452 local terms energy: -131.652057 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -219.720768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.720768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.720768 (E_RNA) where: Base-Base interactions energy: -95.612 where: short stacking energy: -53.967 Base-Backbone interact. energy: -1.995 local terms energy: -122.113885 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 3.176 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -715.245025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.245025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.245025 (E_RNA) where: Base-Base interactions energy: -479.689 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.503 local terms energy: -234.052811 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -63.088 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -604.938295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938295 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -197.818 Base-Backbone interact. energy: -0.548 local terms energy: -224.167189 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -593.192403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192403 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.555 local terms energy: -193.169860 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -538.988048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988048 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.986 local terms energy: -198.294462 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -34.979 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -447.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.708709 (E_RNA) where: Base-Base interactions energy: -248.206 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.069 local terms energy: -199.433013 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -389.550083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.550083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.550083 (E_RNA) where: Base-Base interactions energy: -223.269 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.116 local terms energy: -166.165460 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -328.559053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.559053 (E_RNA) where: Base-Base interactions energy: -160.221 where: short stacking energy: -88.891 Base-Backbone interact. energy: 0.116 local terms energy: -168.453868 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -252.192635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.192635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192635 (E_RNA) where: Base-Base interactions energy: -93.208 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.907 local terms energy: -158.077773 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -249.129437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.129437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129437 (E_RNA) where: Base-Base interactions energy: -113.643 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.914 local terms energy: -134.572397 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -193.904930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.904930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.904930 (E_RNA) where: Base-Base interactions energy: -74.457 where: short stacking energy: -48.364 Base-Backbone interact. energy: -1.689 local terms energy: -117.758700 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: 8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -709.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.232546 (E_RNA) where: Base-Base interactions energy: -476.924 where: short stacking energy: -214.159 Base-Backbone interact. energy: -1.372 local terms energy: -230.936951 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -617.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.335122 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -190.800 Base-Backbone interact. energy: -0.061 local terms energy: -198.362029 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -585.146795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146795 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.024 local terms energy: -202.061451 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -42.811 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -534.578981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578981 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -128.771 Base-Backbone interact. energy: 0.831 local terms energy: -191.902533 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -446.347233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.347233 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -126.219 Base-Backbone interact. energy: 1.937 local terms energy: -179.153050 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -383.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958638 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -105.984 Base-Backbone interact. energy: 0.953 local terms energy: -175.442310 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -21.365 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -309.290066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.290066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.290066 (E_RNA) where: Base-Base interactions energy: -150.928 where: short stacking energy: -86.715 Base-Backbone interact. energy: -1.567 local terms energy: -156.795107 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -244.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.239076 (E_RNA) where: Base-Base interactions energy: -116.380 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.949 local terms energy: -126.909765 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -216.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878082 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -41.394 Base-Backbone interact. energy: -2.068 local terms energy: -129.426065 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -27.056 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -185.066639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.066639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.066639 (E_RNA) where: Base-Base interactions energy: -67.482 where: short stacking energy: -67.149 Base-Backbone interact. energy: 3.187 local terms energy: -120.772276 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -707.751169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.751169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.751169 (E_RNA) where: Base-Base interactions energy: -475.817 where: short stacking energy: -207.123 Base-Backbone interact. energy: 1.834 local terms energy: -233.768254 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -615.847432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.847432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847432 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -184.920 Base-Backbone interact. energy: -0.769 local terms energy: -229.670544 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -53.849 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -626.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.150327 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -157.772 Base-Backbone interact. energy: 0.061 local terms energy: -198.404650 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -540.802562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802562 (E_RNA) where: Base-Base interactions energy: -340.617 where: short stacking energy: -148.665 Base-Backbone interact. energy: 1.178 local terms energy: -201.363697 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -32.831 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -455.725306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.725306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.725306 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -126.586 Base-Backbone interact. energy: -1.536 local terms energy: -172.374768 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -23.108 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -395.658137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.658137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.658137 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.361 local terms energy: -166.137352 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -25.264 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: 22 Temperature: 1.200000 Total energy: -259.832495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.832495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.832495 (E_RNA) where: Base-Base interactions energy: -116.186 where: short stacking energy: -79.884 Base-Backbone interact. energy: 2.137 local terms energy: -145.783008 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -5.143 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -284.310777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.310777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310777 (E_RNA) where: Base-Base interactions energy: -137.917 where: short stacking energy: -89.719 Base-Backbone interact. energy: 1.425 local terms energy: -147.818848 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -200.299646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299646 (E_RNA) where: Base-Base interactions energy: -73.611 where: short stacking energy: -61.676 Base-Backbone interact. energy: 0.145 local terms energy: -126.833769 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.958 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: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -192.537471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.537471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.537471 (E_RNA) where: Base-Base interactions energy: -45.891 where: short stacking energy: -41.598 Base-Backbone interact. energy: 2.050 local terms energy: -148.696697 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -16.205 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -704.641384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.641384 (E_RNA) where: Base-Base interactions energy: -463.906 where: short stacking energy: -200.187 Base-Backbone interact. energy: -0.920 local terms energy: -239.815850 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -628.194849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.194849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.194849 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -164.331 Base-Backbone interact. energy: 1.242 local terms energy: -217.124484 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -646.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.345260 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -197.137 Base-Backbone interact. energy: 0.246 local terms energy: -219.474211 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -35.096 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -519.942121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942121 (E_RNA) where: Base-Base interactions energy: -333.685 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.892 local terms energy: -185.364912 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -472.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468000 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -124.301 Base-Backbone interact. energy: -1.997 local terms energy: -172.221098 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -400.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050761 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.390 local terms energy: -167.145999 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -25.606 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -307.175393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.175393 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.305 local terms energy: -140.622394 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -276.036561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.036561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.036561 (E_RNA) where: Base-Base interactions energy: -127.088 where: short stacking energy: -74.324 Base-Backbone interact. energy: -1.142 local terms energy: -147.805704 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -198.906012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.906012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.906012 (E_RNA) where: Base-Base interactions energy: -71.955 where: short stacking energy: -62.223 Base-Backbone interact. energy: -1.103 local terms energy: -125.848172 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: 5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.562549 (E_RNA) where: Base-Base interactions energy: -115.785 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.518 local terms energy: -117.259615 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -4.180 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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -703.381263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.381263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.381263 (E_RNA) where: Base-Base interactions energy: -478.137 where: short stacking energy: -209.296 Base-Backbone interact. energy: -0.236 local terms energy: -225.008457 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -27.124 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -653.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.925116 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -172.761 Base-Backbone interact. energy: -1.218 local terms energy: -219.785191 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -630.409780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.409780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.409780 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.295 local terms energy: -213.762835 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -512.466925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.466925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466925 (E_RNA) where: Base-Base interactions energy: -324.487 where: short stacking energy: -148.211 Base-Backbone interact. energy: 0.425 local terms energy: -188.404767 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -36.844 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -519.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514816 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.838 local terms energy: -205.942872 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -44.347 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -410.083178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.083178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083178 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -116.227 Base-Backbone interact. energy: -1.555 local terms energy: -157.957566 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -337.710995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710995 (E_RNA) where: Base-Base interactions energy: -178.967 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.675 local terms energy: -158.068778 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -11.004 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -243.220692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.220692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.220692 (E_RNA) where: Base-Base interactions energy: -103.394 where: short stacking energy: -55.228 Base-Backbone interact. energy: -1.030 local terms energy: -138.796326 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -29.743 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -264.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.200326 (E_RNA) where: Base-Base interactions energy: -115.134 where: short stacking energy: -72.465 Base-Backbone interact. energy: 0.226 local terms energy: -149.292947 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: 1.292 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -185.219121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.219121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.219121 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -54.084 Base-Backbone interact. energy: 0.379 local terms energy: -115.630845 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -700.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.619122 (E_RNA) where: Base-Base interactions energy: -460.794 where: short stacking energy: -202.948 Base-Backbone interact. energy: -0.583 local terms energy: -239.241969 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -60.915 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -635.917065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.917065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.917065 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.579 local terms energy: -210.374922 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -598.453877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453877 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -187.811 Base-Backbone interact. energy: -0.195 local terms energy: -203.114682 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -517.801667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801667 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -154.072 Base-Backbone interact. energy: -1.370 local terms energy: -193.897162 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.131385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.131385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.131385 (E_RNA) where: Base-Base interactions energy: -329.537 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.601 local terms energy: -188.993017 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -406.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.736808 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -103.886 Base-Backbone interact. energy: -2.061 local terms energy: -178.673061 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -335.496698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.496698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.496698 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -91.930 Base-Backbone interact. energy: -1.902 local terms energy: -157.550547 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -12.164 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -251.150315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150315 (E_RNA) where: Base-Base interactions energy: -97.496 where: short stacking energy: -64.602 Base-Backbone interact. energy: -2.727 local terms energy: -150.928114 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.246 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -240.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960042 (E_RNA) where: Base-Base interactions energy: -102.358 where: short stacking energy: -72.522 Base-Backbone interact. energy: 0.291 local terms energy: -138.893219 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -8.842 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -194.184108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.184108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.184108 (E_RNA) where: Base-Base interactions energy: -83.303 where: short stacking energy: -42.107 Base-Backbone interact. energy: -1.506 local terms energy: -109.375176 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -694.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.684763 (E_RNA) where: Base-Base interactions energy: -454.124 where: short stacking energy: -195.758 Base-Backbone interact. energy: -0.359 local terms energy: -240.201385 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -59.195 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -639.583996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.583996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583996 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -174.388 Base-Backbone interact. energy: 0.320 local terms energy: -216.678050 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -612.233963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.233963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233963 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -179.790 Base-Backbone interact. energy: 2.045 local terms energy: -205.862355 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -516.598261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.598261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598261 (E_RNA) where: Base-Base interactions energy: -329.232 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.522 local terms energy: -188.888163 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -466.724954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724954 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -104.722 Base-Backbone interact. energy: -1.516 local terms energy: -181.695108 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -21.394 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -420.165469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.165469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.165469 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.505 local terms energy: -192.216646 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -327.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.412916 (E_RNA) where: Base-Base interactions energy: -165.115 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.997 local terms energy: -161.300183 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -228.687734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.687734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.687734 (E_RNA) where: Base-Base interactions energy: -83.371 where: short stacking energy: -57.683 Base-Backbone interact. energy: -2.101 local terms energy: -143.215747 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -29.493 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -210.392131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392131 (E_RNA) where: Base-Base interactions energy: -78.206 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.486 local terms energy: -131.700226 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: 6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -205.200302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.200302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.200302 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -63.894 Base-Backbone interact. energy: 1.078 local terms energy: -139.000236 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -708.953855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.953855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.953855 (E_RNA) where: Base-Base interactions energy: -474.676 where: short stacking energy: -195.694 Base-Backbone interact. energy: -0.473 local terms energy: -233.804776 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -651.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.593207 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.032 local terms energy: -221.479091 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -585.628382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628382 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.697 local terms energy: -211.111676 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -549.729565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729565 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -149.383 Base-Backbone interact. energy: -1.057 local terms energy: -212.534932 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -496.880618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880618 (E_RNA) where: Base-Base interactions energy: -320.937 where: short stacking energy: -128.958 Base-Backbone interact. energy: -1.343 local terms energy: -174.600420 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -21.822 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -338.390506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.390506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.390506 (E_RNA) where: Base-Base interactions energy: -180.471 where: short stacking energy: -86.842 Base-Backbone interact. energy: -1.475 local terms energy: -156.444462 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -360.636614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.636614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.636614 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -81.963 Base-Backbone interact. energy: -1.035 local terms energy: -164.440969 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -22.393 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -218.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889134 (E_RNA) where: Base-Base interactions energy: -68.392 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.516 local terms energy: -149.981240 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -222.827432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.827432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827432 (E_RNA) where: Base-Base interactions energy: -89.247 where: short stacking energy: -60.598 Base-Backbone interact. energy: 3.838 local terms energy: -137.418180 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -192.954984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.954984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954984 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -41.653 Base-Backbone interact. energy: -1.940 local terms energy: -127.205679 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -696.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.209975 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -209.276 Base-Backbone interact. energy: -0.729 local terms energy: -224.600262 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -689.641723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.641723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.641723 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -195.623 Base-Backbone interact. energy: -1.179 local terms energy: -231.536429 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -54.224 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -567.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629078 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.562 local terms energy: -230.337747 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -537.296533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296533 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.670 local terms energy: -201.091764 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -533.218218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218218 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.674 local terms energy: -172.980980 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -351.497638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.497638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.497638 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.470 local terms energy: -155.490557 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -15.485 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: 28 Temperature: 1.200000 Total energy: -396.435645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.435645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435645 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -114.821 Base-Backbone interact. energy: -1.585 local terms energy: -175.873292 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -239.454578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454578 (E_RNA) where: Base-Base interactions energy: -103.107 where: short stacking energy: -83.728 Base-Backbone interact. energy: -1.018 local terms energy: -135.330295 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -2.560 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -225.148617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.148617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.148617 (E_RNA) where: Base-Base interactions energy: -100.356 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.954 local terms energy: -123.838477 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: 2.065 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -199.822099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.822099 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -40.469 Base-Backbone interact. energy: -0.264 local terms energy: -134.481852 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -698.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.766329 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -195.648 Base-Backbone interact. energy: 2.056 local terms energy: -221.975924 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -57.187 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -678.526964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.526964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.526964 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -198.747 Base-Backbone interact. energy: 0.402 local terms energy: -229.496347 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -56.224 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -583.264476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264476 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -174.692 Base-Backbone interact. energy: 3.503 local terms energy: -218.469352 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.366117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366117 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -157.524 Base-Backbone interact. energy: 1.268 local terms energy: -193.190482 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.518759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518759 (E_RNA) where: Base-Base interactions energy: -309.372 where: short stacking energy: -149.371 Base-Backbone interact. energy: -2.224 local terms energy: -198.923648 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -342.965372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.965372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.965372 (E_RNA) where: Base-Base interactions energy: -197.596 where: short stacking energy: -103.004 Base-Backbone interact. energy: 0.911 local terms energy: -146.281024 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -15.654 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: 29 Temperature: 1.200000 Total energy: -346.683797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.683797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.683797 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -90.546 Base-Backbone interact. energy: 0.073 local terms energy: -158.437703 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -235.854245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.854245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.854245 (E_RNA) where: Base-Base interactions energy: -109.718 where: short stacking energy: -76.272 Base-Backbone interact. energy: -1.047 local terms energy: -125.089480 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -8.867 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -233.457608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.457608 (E_RNA) where: Base-Base interactions energy: -83.087 where: short stacking energy: -64.521 Base-Backbone interact. energy: -1.828 local terms energy: -148.542579 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -183.920771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.920771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.920771 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -43.062 Base-Backbone interact. energy: -1.296 local terms energy: -128.718264 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: 7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -697.971270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.971270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.971270 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -197.539 Base-Backbone interact. energy: -1.537 local terms energy: -241.670763 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -689.954117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.954117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.954117 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -193.249 Base-Backbone interact. energy: 0.550 local terms energy: -221.770137 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -572.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267392 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.359 local terms energy: -204.273479 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -546.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157210 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -164.567 Base-Backbone interact. energy: 1.070 local terms energy: -195.568004 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -448.711722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.711722 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.928 local terms energy: -179.939842 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -366.950024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.950024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.950024 (E_RNA) where: Base-Base interactions energy: -204.840 where: short stacking energy: -107.343 Base-Backbone interact. energy: -1.214 local terms energy: -160.896236 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -404.050351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.050351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.050351 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -113.923 Base-Backbone interact. energy: -2.249 local terms energy: -175.953399 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -270.259977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.259977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.259977 (E_RNA) where: Base-Base interactions energy: -129.060 where: short stacking energy: -72.368 Base-Backbone interact. energy: 1.560 local terms energy: -142.760828 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -21.036 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -193.133296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.133296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.133296 (E_RNA) where: Base-Base interactions energy: -53.991 where: short stacking energy: -44.668 Base-Backbone interact. energy: -1.055 local terms energy: -138.086900 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -192.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.031320 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -55.560 Base-Backbone interact. energy: 0.524 local terms energy: -132.796043 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -705.379133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.379133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.379133 (E_RNA) where: Base-Base interactions energy: -462.761 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.525 local terms energy: -242.092690 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -684.930548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.930548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.930548 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -199.736 Base-Backbone interact. energy: -2.000 local terms energy: -234.809996 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -58.413 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -588.328416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328416 (E_RNA) where: Base-Base interactions energy: -390.045 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.550 local terms energy: -197.733073 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -565.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562821 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -170.085 Base-Backbone interact. energy: -1.204 local terms energy: -199.739615 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -482.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548207 (E_RNA) where: Base-Base interactions energy: -306.801 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.942 local terms energy: -174.805478 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -412.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289634 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -105.505 Base-Backbone interact. energy: -1.583 local terms energy: -164.566080 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -374.558040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558040 (E_RNA) where: Base-Base interactions energy: -215.141 where: short stacking energy: -114.001 Base-Backbone interact. energy: -1.969 local terms energy: -157.448333 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -25.341 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -244.272557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.272557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.272557 (E_RNA) where: Base-Base interactions energy: -107.688 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.278 local terms energy: -136.306160 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: 1.095 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -210.470086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470086 (E_RNA) where: Base-Base interactions energy: -84.657 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.194 local terms energy: -125.618846 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -226.967300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.967300 (E_RNA) where: Base-Base interactions energy: -74.254 where: short stacking energy: -59.263 Base-Backbone interact. energy: 1.496 local terms energy: -154.209265 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -702.176918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.176918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.176918 (E_RNA) where: Base-Base interactions energy: -477.395 where: short stacking energy: -200.400 Base-Backbone interact. energy: -0.705 local terms energy: -224.077103 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -54.037 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -664.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106080 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.664 local terms energy: -230.784206 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -52.444 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -601.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566905 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.355 local terms energy: -215.707270 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -46.093 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: 32 Temperature: 1.050000 Total energy: -565.864132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864132 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -164.676 Base-Backbone interact. energy: 2.065 local terms energy: -210.238229 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -39.652 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -461.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387409 (E_RNA) where: Base-Base interactions energy: -276.582 where: short stacking energy: -117.465 Base-Backbone interact. energy: 1.277 local terms energy: -186.082329 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -435.594702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.594702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.594702 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.567 local terms energy: -176.874135 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -316.264225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.264225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.264225 (E_RNA) where: Base-Base interactions energy: -168.144 where: short stacking energy: -97.572 Base-Backbone interact. energy: -0.664 local terms energy: -147.456185 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -232.810763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.810763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.810763 (E_RNA) where: Base-Base interactions energy: -90.279 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.234 local terms energy: -142.298261 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -14.964 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -227.038589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038589 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.619 local terms energy: -140.282773 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -188.727662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.727662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.727662 (E_RNA) where: Base-Base interactions energy: -57.451 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.156 local terms energy: -131.121069 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: 8.495 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -689.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.666188 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -211.073 Base-Backbone interact. energy: 1.683 local terms energy: -219.943023 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -674.372441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.372441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.372441 (E_RNA) where: Base-Base interactions energy: -451.331 where: short stacking energy: -188.955 Base-Backbone interact. energy: -1.344 local terms energy: -221.698123 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.110082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110082 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.358 local terms energy: -202.676456 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -584.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291731 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -173.586 Base-Backbone interact. energy: -1.059 local terms energy: -206.915072 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -45.119 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -463.685136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.685136 (E_RNA) where: Base-Base interactions energy: -287.293 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.711 local terms energy: -175.681250 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -397.770438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.770438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.770438 (E_RNA) where: Base-Base interactions energy: -224.794 where: short stacking energy: -113.363 Base-Backbone interact. energy: -1.335 local terms energy: -171.641104 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -304.398052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398052 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -75.764 Base-Backbone interact. energy: 3.900 local terms energy: -165.301422 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -210.444420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.444420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.444420 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -57.763 Base-Backbone interact. energy: -1.580 local terms energy: -139.882509 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -10.448 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -221.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758297 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -78.267 Base-Backbone interact. energy: 0.127 local terms energy: -124.216904 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -208.916205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.916205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.916205 (E_RNA) where: Base-Base interactions energy: -90.835 where: short stacking energy: -53.011 Base-Backbone interact. energy: -0.642 local terms energy: -117.439019 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -705.063404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.063404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.063404 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -207.293 Base-Backbone interact. energy: 1.239 local terms energy: -234.066719 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -673.114868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.114868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.114868 (E_RNA) where: Base-Base interactions energy: -449.991 where: short stacking energy: -190.430 Base-Backbone interact. energy: -0.141 local terms energy: -222.983060 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -57.311 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: 34 Temperature: 1.000000 Total energy: -565.410765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410765 (E_RNA) where: Base-Base interactions energy: -365.082 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.276 local terms energy: -200.053598 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -580.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980924 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -170.210 Base-Backbone interact. energy: 0.138 local terms energy: -199.469034 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -499.255811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255811 (E_RNA) where: Base-Base interactions energy: -317.119 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.100 local terms energy: -182.036546 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -372.577958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.577958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.577958 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -106.345 Base-Backbone interact. energy: 0.477 local terms energy: -159.791510 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -380.501121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501121 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.667 local terms energy: -166.200117 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -233.893409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.893409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893409 (E_RNA) where: Base-Base interactions energy: -89.010 where: short stacking energy: -72.927 Base-Backbone interact. energy: -1.209 local terms energy: -143.674867 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -8.522 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -193.662284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.662284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.662284 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.434 local terms energy: -135.642374 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: 17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -191.807599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.807599 (E_RNA) where: Base-Base interactions energy: -68.153 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.516 local terms energy: -123.138688 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: 8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -696.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.161003 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -199.802 Base-Backbone interact. energy: -0.052 local terms energy: -223.704759 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -58.510 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -661.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056437 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -175.660 Base-Backbone interact. energy: 2.089 local terms energy: -222.294206 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -613.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.784501 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.316 local terms energy: -205.995150 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -49.933 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -596.031504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.031504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031504 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.494 local terms energy: -205.089596 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -478.334891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334891 (E_RNA) where: Base-Base interactions energy: -290.207 where: short stacking energy: -143.979 Base-Backbone interact. energy: -0.338 local terms energy: -187.789712 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -409.287156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.287156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.287156 (E_RNA) where: Base-Base interactions energy: -234.324 where: short stacking energy: -105.263 Base-Backbone interact. energy: 0.252 local terms energy: -175.214920 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -26.802 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -386.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253060 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -119.877 Base-Backbone interact. energy: 0.604 local terms energy: -174.613101 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -27.875 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: 35 Temperature: 1.250000 Total energy: -264.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.622321 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -73.635 Base-Backbone interact. energy: -1.329 local terms energy: -125.297859 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -0.823 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -214.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716481 (E_RNA) where: Base-Base interactions energy: -75.490 where: short stacking energy: -52.081 Base-Backbone interact. energy: -1.754 local terms energy: -137.472996 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -192.633352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.633352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.633352 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -54.847 Base-Backbone interact. energy: -0.638 local terms energy: -121.962853 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: 9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -681.773196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.773196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.773196 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -191.825 Base-Backbone interact. energy: 1.167 local terms energy: -222.898297 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -46.203 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -658.513039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.513039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.513039 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -191.760 Base-Backbone interact. energy: -0.710 local terms energy: -226.768920 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -646.198236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.198236 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -192.328 Base-Backbone interact. energy: -0.081 local terms energy: -208.857890 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -31.152 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -618.589701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.589701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.589701 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -178.169 Base-Backbone interact. energy: 1.196 local terms energy: -195.851625 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -51.147 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -469.708451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708451 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -102.919 Base-Backbone interact. energy: 0.244 local terms energy: -192.322786 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -21.140 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: 36 Temperature: 1.150000 Total energy: -438.003407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.003407 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -114.788 Base-Backbone interact. energy: 1.945 local terms energy: -182.506607 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -362.483261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.483261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.483261 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -110.239 Base-Backbone interact. energy: 0.637 local terms energy: -163.325039 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -21.897 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: 36 Temperature: 1.250000 Total energy: -243.640626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.640626 (E_RNA) where: Base-Base interactions energy: -95.499 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.366 local terms energy: -147.775732 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -213.562685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562685 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -50.736 Base-Backbone interact. energy: 0.925 local terms energy: -121.560054 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: 7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -191.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.738887 (E_RNA) where: Base-Base interactions energy: -57.846 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.178 local terms energy: -133.715261 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -3.198 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -691.749423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.749423 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -187.802 Base-Backbone interact. energy: -2.018 local terms energy: -226.357756 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -57.032 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -654.035198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.035198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.035198 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -205.275 Base-Backbone interact. energy: -0.137 local terms energy: -238.963979 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -633.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.949277 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.553 local terms energy: -208.571151 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -618.170628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.170628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.170628 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.739 local terms energy: -209.456547 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -474.115990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115990 (E_RNA) where: Base-Base interactions energy: -300.088 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.117 local terms energy: -173.910747 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -421.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.893432 (E_RNA) where: Base-Base interactions energy: -241.070 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.341 local terms energy: -180.482940 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.420 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -358.026687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.026687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.026687 (E_RNA) where: Base-Base interactions energy: -193.416 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.950 local terms energy: -163.660769 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -22.323 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: 37 Temperature: 1.250000 Total energy: -231.871359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871359 (E_RNA) where: Base-Base interactions energy: -92.291 where: short stacking energy: -76.235 Base-Backbone interact. energy: 1.354 local terms energy: -140.934499 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.799 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -204.152415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.152415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.152415 (E_RNA) where: Base-Base interactions energy: -74.968 where: short stacking energy: -54.687 Base-Backbone interact. energy: 3.263 local terms energy: -132.446851 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: 3.273 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -197.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.840880 (E_RNA) where: Base-Base interactions energy: -63.029 where: short stacking energy: -52.977 Base-Backbone interact. energy: -1.353 local terms energy: -133.459195 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -12.011 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -682.685847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.685847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685847 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -222.460 Base-Backbone interact. energy: 0.392 local terms energy: -251.660418 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -675.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.547843 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -195.987 Base-Backbone interact. energy: -0.240 local terms energy: -232.435388 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -55.610 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -662.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.239440 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -199.678 Base-Backbone interact. energy: -0.513 local terms energy: -219.467442 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -596.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681394 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.696 local terms energy: -199.212451 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -490.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369015 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -130.269 Base-Backbone interact. energy: 2.385 local terms energy: -181.265754 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -34.600 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -418.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.703185 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.977 local terms energy: -165.047241 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -25.356 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: 38 Temperature: 1.200000 Total energy: -237.270625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.270625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.270625 (E_RNA) where: Base-Base interactions energy: -91.073 where: short stacking energy: -72.339 Base-Backbone interact. energy: -0.631 local terms energy: -145.566120 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.549 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -324.113920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.113920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.113920 (E_RNA) where: Base-Base interactions energy: -175.954 where: short stacking energy: -67.400 Base-Backbone interact. energy: -1.795 local terms energy: -146.364740 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -218.893994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893994 (E_RNA) where: Base-Base interactions energy: -73.215 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.408 local terms energy: -145.271136 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -191.363789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.363789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.363789 (E_RNA) where: Base-Base interactions energy: -51.944 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.921 local terms energy: -138.498296 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: 11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -677.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.871689 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -213.093 Base-Backbone interact. energy: -0.416 local terms energy: -237.339035 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -675.028785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.028785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.028785 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -190.862 Base-Backbone interact. energy: -1.352 local terms energy: -228.377976 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -661.746392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.746392 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -188.954 Base-Backbone interact. energy: -0.520 local terms energy: -218.101689 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -619.802281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.802281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.802281 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -172.154 Base-Backbone interact. energy: -1.438 local terms energy: -207.684065 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -52.021 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.142927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142927 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -139.199 Base-Backbone interact. energy: -1.376 local terms energy: -188.024386 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -470.186204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.186204 (E_RNA) where: Base-Base interactions energy: -293.712 where: short stacking energy: -139.859 Base-Backbone interact. energy: -1.124 local terms energy: -175.349568 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.016 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -248.647507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.647507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.647507 (E_RNA) where: Base-Base interactions energy: -103.701 where: short stacking energy: -60.016 Base-Backbone interact. energy: -3.292 local terms energy: -141.653971 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: 4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -311.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.663794 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.977 local terms energy: -157.837388 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -210.949727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.949727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.949727 (E_RNA) where: Base-Base interactions energy: -68.552 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.112 local terms energy: -142.285532 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -181.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.004228 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.139 local terms energy: -130.208871 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -698.172334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.172334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.172334 (E_RNA) where: Base-Base interactions energy: -454.185 where: short stacking energy: -213.862 Base-Backbone interact. energy: -0.506 local terms energy: -243.481541 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -681.018707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.018707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.018707 (E_RNA) where: Base-Base interactions energy: -458.355 where: short stacking energy: -195.989 Base-Backbone interact. energy: -0.353 local terms energy: -222.310387 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -59.740 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: 40 Temperature: 1.000000 Total energy: -636.129172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.129172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.129172 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -187.376 Base-Backbone interact. energy: 0.250 local terms energy: -209.064495 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -652.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950093 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -187.761 Base-Backbone interact. energy: -1.167 local terms energy: -205.344331 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.817149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.817149 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.648 local terms energy: -194.405347 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -415.666179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.666179 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -120.583 Base-Backbone interact. energy: 3.941 local terms energy: -169.070990 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -28.601 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: 40 Temperature: 1.200000 Total energy: -318.451976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.451976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.451976 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -102.823 Base-Backbone interact. energy: 1.285 local terms energy: -163.837853 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -204.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327241 (E_RNA) where: Base-Base interactions energy: -73.376 where: short stacking energy: -58.739 Base-Backbone interact. energy: 0.119 local terms energy: -131.069621 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -204.142370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.142370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.142370 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.671 local terms energy: -141.562554 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: 4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -196.551478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.551478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551478 (E_RNA) where: Base-Base interactions energy: -98.167 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.522 local terms energy: -97.863034 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: 4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -706.597503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.597503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.597503 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.680 local terms energy: -233.103371 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -27.329 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -661.514523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.514523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.514523 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -189.990 Base-Backbone interact. energy: -1.096 local terms energy: -226.140273 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -59.898 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -653.380139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.380139 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.534 local terms energy: -207.535057 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -42.408 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -676.325628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.325628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.325628 (E_RNA) where: Base-Base interactions energy: -461.008 where: short stacking energy: -190.654 Base-Backbone interact. energy: -0.994 local terms energy: -214.323652 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.757403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757403 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.597 local terms energy: -185.487305 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -408.064248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.064248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.064248 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.594 local terms energy: -175.406941 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -337.602197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602197 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -85.465 Base-Backbone interact. energy: -1.483 local terms energy: -185.080386 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -251.150029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150029 (E_RNA) where: Base-Base interactions energy: -80.877 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.998 local terms energy: -169.275019 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -205.488834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.488834 (E_RNA) where: Base-Base interactions energy: -90.264 where: short stacking energy: -68.042 Base-Backbone interact. energy: 4.335 local terms energy: -119.560323 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -208.141069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.141069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.141069 (E_RNA) where: Base-Base interactions energy: -70.869 where: short stacking energy: -63.433 Base-Backbone interact. energy: 2.338 local terms energy: -139.610052 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -673.708088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.708088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.708088 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -194.767 Base-Backbone interact. energy: -1.210 local terms energy: -227.862215 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -33.287 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -667.795447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.795447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.795447 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -209.244 Base-Backbone interact. energy: -1.899 local terms energy: -222.871745 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -61.868 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -668.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.937800 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -187.097 Base-Backbone interact. energy: -0.319 local terms energy: -231.031140 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -54.249 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -625.580000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.580000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.580000 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -186.280 Base-Backbone interact. energy: -1.010 local terms energy: -196.338261 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -540.742900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742900 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.510 local terms energy: -205.047904 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -426.085925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.085925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.085925 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.758 local terms energy: -166.853644 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -353.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952316 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -100.810 Base-Backbone interact. energy: -1.353 local terms energy: -161.718202 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -241.698390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698390 (E_RNA) where: Base-Base interactions energy: -96.974 where: short stacking energy: -61.417 Base-Backbone interact. energy: 0.039 local terms energy: -144.763689 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.202 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -210.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.937390 (E_RNA) where: Base-Base interactions energy: -58.509 where: short stacking energy: -46.398 Base-Backbone interact. energy: -1.685 local terms energy: -150.743722 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -186.190328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.190328 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.339 local terms energy: -130.760594 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -3.368 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -674.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.175004 (E_RNA) where: Base-Base interactions energy: -453.208 where: short stacking energy: -205.635 Base-Backbone interact. energy: -0.843 local terms energy: -220.124044 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -688.889263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.889263 (E_RNA) where: Base-Base interactions energy: -454.995 where: short stacking energy: -198.537 Base-Backbone interact. energy: -0.618 local terms energy: -233.276116 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -681.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.228964 (E_RNA) where: Base-Base interactions energy: -454.346 where: short stacking energy: -188.353 Base-Backbone interact. energy: -0.212 local terms energy: -226.670813 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -30.751 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -648.253006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.253006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.253006 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.054 local terms energy: -204.657199 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -538.036245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036245 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.386 local terms energy: -196.366992 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -39.637 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -384.449049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.449049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.449049 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -113.635 Base-Backbone interact. energy: -2.099 local terms energy: -167.759906 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -22.683 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -420.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.064167 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.954 local terms energy: -166.825185 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -29.923 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -209.469262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.469262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.469262 (E_RNA) where: Base-Base interactions energy: -70.803 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.258 local terms energy: -138.408308 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: 4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -204.437289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.437289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.437289 (E_RNA) where: Base-Base interactions energy: -77.664 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.161 local terms energy: -126.611994 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -173.532361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.532361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.532361 (E_RNA) where: Base-Base interactions energy: -57.509 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.475 local terms energy: -115.547531 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: 8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -712.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.312204 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -212.908 Base-Backbone interact. energy: 1.486 local terms energy: -253.063637 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -662.412555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.412555 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -188.912 Base-Backbone interact. energy: 1.287 local terms energy: -219.936242 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -663.235143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.235143 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -187.027 Base-Backbone interact. energy: -0.141 local terms energy: -220.160049 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -54.035 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -633.274074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274074 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.823 local terms energy: -210.752443 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -29.679 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -538.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586858 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.167 local terms energy: -196.380230 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -433.885472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.885472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.885472 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.454 local terms energy: -171.254942 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.604 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -417.259196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.259196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.259196 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -105.466 Base-Backbone interact. energy: 0.311 local terms energy: -153.768378 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -220.119833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.119833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.119833 (E_RNA) where: Base-Base interactions energy: -74.696 where: short stacking energy: -58.110 Base-Backbone interact. energy: 0.375 local terms energy: -145.798347 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -204.253372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.253372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.253372 (E_RNA) where: Base-Base interactions energy: -68.645 where: short stacking energy: -43.361 Base-Backbone interact. energy: 0.193 local terms energy: -135.801963 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -200.447824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.447824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.447824 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -60.850 Base-Backbone interact. energy: -1.620 local terms energy: -129.065210 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: 6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -706.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.925784 (E_RNA) where: Base-Base interactions energy: -467.225 where: short stacking energy: -212.587 Base-Backbone interact. energy: -0.494 local terms energy: -239.206758 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -689.993259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.993259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.993259 (E_RNA) where: Base-Base interactions energy: -453.957 where: short stacking energy: -193.648 Base-Backbone interact. energy: 0.160 local terms energy: -236.196889 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -64.437 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -647.876232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.876232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.876232 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -195.702 Base-Backbone interact. energy: 0.005 local terms energy: -221.033608 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -642.595436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.595436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.595436 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -176.415 Base-Backbone interact. energy: -1.195 local terms energy: -216.750768 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -540.865567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.865567 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.217 local terms energy: -197.538947 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -451.342613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.342613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.342613 (E_RNA) where: Base-Base interactions energy: -274.716 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.354 local terms energy: -176.272982 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -395.017953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.017953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.017953 (E_RNA) where: Base-Base interactions energy: -230.246 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.121 local terms energy: -164.651627 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -248.747990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.747990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.747990 (E_RNA) where: Base-Base interactions energy: -119.500 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.472 local terms energy: -128.775848 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -217.685070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685070 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -58.589 Base-Backbone interact. energy: -1.276 local terms energy: -133.118583 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -202.550529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.550529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.550529 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -47.058 Base-Backbone interact. energy: 0.068 local terms energy: -127.973396 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: 4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -692.080875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.080875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.080875 (E_RNA) where: Base-Base interactions energy: -459.963 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.607 local terms energy: -231.511463 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -682.871231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.871231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.871231 (E_RNA) where: Base-Base interactions energy: -462.080 where: short stacking energy: -192.443 Base-Backbone interact. energy: -0.274 local terms energy: -220.517464 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -56.776 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -625.520698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.520698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.520698 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.874 local terms energy: -201.572851 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -613.438453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438453 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.680 local terms energy: -203.110064 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.473 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -531.529292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.529292 (E_RNA) where: Base-Base interactions energy: -359.848 where: short stacking energy: -135.244 Base-Backbone interact. energy: -1.090 local terms energy: -170.591856 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.888 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -462.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.520133 (E_RNA) where: Base-Base interactions energy: -265.985 where: short stacking energy: -136.788 Base-Backbone interact. energy: -1.448 local terms energy: -195.086998 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -337.593669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.593669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.593669 (E_RNA) where: Base-Base interactions energy: -179.741 where: short stacking energy: -88.683 Base-Backbone interact. energy: 0.655 local terms energy: -158.507940 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -217.257661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.257661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.257661 (E_RNA) where: Base-Base interactions energy: -92.782 where: short stacking energy: -55.367 Base-Backbone interact. energy: 0.964 local terms energy: -125.438897 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -22.292 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: 46 Temperature: 1.300000 Total energy: -220.091049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091049 (E_RNA) where: Base-Base interactions energy: -71.818 where: short stacking energy: -65.977 Base-Backbone interact. energy: -1.416 local terms energy: -146.857199 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -196.438752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.438752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.438752 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.430 local terms energy: -131.317599 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -711.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.643673 (E_RNA) where: Base-Base interactions energy: -466.357 where: short stacking energy: -227.792 Base-Backbone interact. energy: -1.513 local terms energy: -243.773258 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -67.749 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -687.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.871051 (E_RNA) where: Base-Base interactions energy: -465.258 where: short stacking energy: -192.988 Base-Backbone interact. energy: 2.110 local terms energy: -224.722260 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -26.820 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -662.346191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.346191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.346191 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -179.431 Base-Backbone interact. energy: -2.286 local terms energy: -221.923731 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -53.586 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -625.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.677224 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.050 local terms energy: -212.150430 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -533.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612087 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -145.770 Base-Backbone interact. energy: -1.169 local terms energy: -189.968878 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -41.008 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -481.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233772 (E_RNA) where: Base-Base interactions energy: -301.325 where: short stacking energy: -134.396 Base-Backbone interact. energy: 0.532 local terms energy: -180.441564 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -325.645837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.645837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645837 (E_RNA) where: Base-Base interactions energy: -163.023 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.334 local terms energy: -162.288827 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -217.097303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.097303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.097303 (E_RNA) where: Base-Base interactions energy: -75.799 where: short stacking energy: -59.160 Base-Backbone interact. energy: 0.798 local terms energy: -142.095770 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -227.472116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.472116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472116 (E_RNA) where: Base-Base interactions energy: -112.260 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.354 local terms energy: -114.857954 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -1.404 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -205.257476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.257476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.257476 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.378 local terms energy: -138.972076 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -684.214045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.214045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.214045 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -208.058 Base-Backbone interact. energy: -0.622 local terms energy: -236.995874 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -65.862 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -701.969816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.969816 (E_RNA) where: Base-Base interactions energy: -462.502 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.515 local terms energy: -238.952512 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -653.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.578675 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.636 local terms energy: -207.292358 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -53.217 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -633.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.999313 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.958 local terms energy: -212.562708 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.086308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086308 (E_RNA) where: Base-Base interactions energy: -339.318 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.744 local terms energy: -187.024004 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.782 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: 48 Temperature: 1.150000 Total energy: -471.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341968 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -144.098 Base-Backbone interact. energy: 1.291 local terms energy: -179.934150 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -327.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607710 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -93.739 Base-Backbone interact. energy: -1.330 local terms energy: -143.855129 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -220.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.739026 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.772 local terms energy: -145.221584 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -204.200434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.200434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.200434 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -38.028 Base-Backbone interact. energy: 1.810 local terms energy: -135.083474 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: 10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -238.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918884 (E_RNA) where: Base-Base interactions energy: -111.699 where: short stacking energy: -62.298 Base-Backbone interact. energy: -1.031 local terms energy: -126.188959 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -694.454206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.454206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.454206 (E_RNA) where: Base-Base interactions energy: -451.376 where: short stacking energy: -196.310 Base-Backbone interact. energy: 1.976 local terms energy: -245.054636 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -53.062 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -716.544621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.544621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.544621 (E_RNA) where: Base-Base interactions energy: -488.709 where: short stacking energy: -202.507 Base-Backbone interact. energy: 2.253 local terms energy: -230.088787 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -56.930 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -676.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.062848 (E_RNA) where: Base-Base interactions energy: -459.818 where: short stacking energy: -186.794 Base-Backbone interact. energy: -0.712 local terms energy: -215.532489 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -632.399382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.399382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.399382 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -177.765 Base-Backbone interact. energy: 2.032 local terms energy: -220.451189 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -536.656742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656742 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -157.061 Base-Backbone interact. energy: 2.196 local terms energy: -192.981168 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -434.287642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.287642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.287642 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -135.947 Base-Backbone interact. energy: 4.542 local terms energy: -169.952190 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -323.681220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.681220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.681220 (E_RNA) where: Base-Base interactions energy: -179.876 where: short stacking energy: -114.127 Base-Backbone interact. energy: -2.340 local terms energy: -141.465854 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -212.518611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.518611 (E_RNA) where: Base-Base interactions energy: -81.580 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.664 local terms energy: -130.274526 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -218.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.644686 (E_RNA) where: Base-Base interactions energy: -78.845 where: short stacking energy: -52.190 Base-Backbone interact. energy: 1.736 local terms energy: -141.535808 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -229.775446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.775446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.775446 (E_RNA) where: Base-Base interactions energy: -113.788 where: short stacking energy: -75.896 Base-Backbone interact. energy: -1.619 local terms energy: -114.368176 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -693.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.931141 (E_RNA) where: Base-Base interactions energy: -456.703 where: short stacking energy: -210.527 Base-Backbone interact. energy: 0.348 local terms energy: -237.576107 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -699.462694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.462694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.462694 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.101 local terms energy: -224.156010 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -61.857 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -681.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.927660 (E_RNA) where: Base-Base interactions energy: -465.523 where: short stacking energy: -193.255 Base-Backbone interact. energy: -0.707 local terms energy: -215.697850 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -52.329 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -595.639237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639237 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -171.576 Base-Backbone interact. energy: -1.440 local terms energy: -210.983898 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -50.028 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -523.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157684 (E_RNA) where: Base-Base interactions energy: -333.169 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.436 local terms energy: -189.553279 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -449.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400733 (E_RNA) where: Base-Base interactions energy: -275.455 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.472 local terms energy: -173.473762 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -314.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239319 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -101.899 Base-Backbone interact. energy: 0.381 local terms energy: -139.763563 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -221.873638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.873638 (E_RNA) where: Base-Base interactions energy: -73.479 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.038 local terms energy: -148.357417 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -214.808444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808444 (E_RNA) where: Base-Base interactions energy: -74.938 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.414 local terms energy: -139.456400 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: 9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -182.457190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.457190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.457190 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.290 local terms energy: -123.430056 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -684.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.626948 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -200.884 Base-Backbone interact. energy: -0.531 local terms energy: -235.714487 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -62.238 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -700.700081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.700081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.700081 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -213.482 Base-Backbone interact. energy: -0.192 local terms energy: -234.620526 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -656.090015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.090015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.090015 (E_RNA) where: Base-Base interactions energy: -453.913 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.037 local terms energy: -202.140543 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -600.126049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126049 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -184.576 Base-Backbone interact. energy: 0.740 local terms energy: -220.619798 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -53.493 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -513.892123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892123 (E_RNA) where: Base-Base interactions energy: -330.606 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.849 local terms energy: -182.436744 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -399.444194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.444194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.444194 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.903 local terms energy: -170.807162 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -26.252 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -327.157393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.157393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.157393 (E_RNA) where: Base-Base interactions energy: -187.577 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.608 local terms energy: -138.971934 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -252.513458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.513458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.513458 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -95.340 Base-Backbone interact. energy: 2.221 local terms energy: -150.709976 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -202.967981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.967981 (E_RNA) where: Base-Base interactions energy: -91.843 where: short stacking energy: -63.887 Base-Backbone interact. energy: 1.495 local terms energy: -112.619975 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 5.687 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -224.260228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.260228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260228 (E_RNA) where: Base-Base interactions energy: -93.077 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.589 local terms energy: -130.594017 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -8.766 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -718.884858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.884858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.884858 (E_RNA) where: Base-Base interactions energy: -483.331 where: short stacking energy: -218.399 Base-Backbone interact. energy: -0.056 local terms energy: -235.498842 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -61.510 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -701.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.850144 (E_RNA) where: Base-Base interactions energy: -471.219 where: short stacking energy: -209.812 Base-Backbone interact. energy: -0.454 local terms energy: -230.177013 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -59.750 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -655.133692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.133692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.133692 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -177.941 Base-Backbone interact. energy: 2.664 local terms energy: -225.265301 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -591.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376090 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.855 local terms energy: -205.552256 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -42.027 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.915338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915338 (E_RNA) where: Base-Base interactions energy: -333.314 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.800 local terms energy: -195.801581 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -413.988181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.988181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.988181 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -119.379 Base-Backbone interact. energy: 0.907 local terms energy: -173.647455 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -23.683 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -355.668395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.668395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.668395 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -100.992 Base-Backbone interact. energy: -1.706 local terms energy: -145.879762 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -225.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719046 (E_RNA) where: Base-Base interactions energy: -93.213 where: short stacking energy: -60.676 Base-Backbone interact. energy: 0.434 local terms energy: -132.940411 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -20.038 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -206.118694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.118694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.118694 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -52.605 Base-Backbone interact. energy: -1.163 local terms energy: -145.239340 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: 2.893 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -199.172966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.172966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.172966 (E_RNA) where: Base-Base interactions energy: -48.673 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.597 local terms energy: -149.902786 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -705.465188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.465188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.465188 (E_RNA) where: Base-Base interactions energy: -467.370 where: short stacking energy: -190.382 Base-Backbone interact. energy: -1.000 local terms energy: -237.095917 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -696.251809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.251809 (E_RNA) where: Base-Base interactions energy: -470.998 where: short stacking energy: -205.743 Base-Backbone interact. energy: -1.450 local terms energy: -223.804659 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -657.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.286324 (E_RNA) where: Base-Base interactions energy: -450.440 where: short stacking energy: -191.595 Base-Backbone interact. energy: -0.400 local terms energy: -206.446885 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -608.541539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541539 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -186.388 Base-Backbone interact. energy: -0.680 local terms energy: -212.201145 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -533.743415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743415 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.275 local terms energy: -184.167724 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -399.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.674288 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.641 local terms energy: -176.750147 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -20.250 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -351.778784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.778784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.778784 (E_RNA) where: Base-Base interactions energy: -178.772 where: short stacking energy: -95.231 Base-Backbone interact. energy: 0.508 local terms energy: -173.514423 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -290.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.278954 (E_RNA) where: Base-Base interactions energy: -133.789 where: short stacking energy: -80.414 Base-Backbone interact. energy: -2.347 local terms energy: -154.142231 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -12.844 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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -208.076248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.076248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.076248 (E_RNA) where: Base-Base interactions energy: -65.374 where: short stacking energy: -40.712 Base-Backbone interact. energy: 1.034 local terms energy: -143.735994 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -196.846123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846123 (E_RNA) where: Base-Base interactions energy: -63.663 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.164 local terms energy: -133.018376 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -710.859925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.859925 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -192.216 Base-Backbone interact. energy: -0.429 local terms energy: -238.312072 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -694.316762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.316762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.316762 (E_RNA) where: Base-Base interactions energy: -459.761 where: short stacking energy: -215.322 Base-Backbone interact. energy: -1.105 local terms energy: -233.450579 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -65.146 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -649.001959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.001959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.001959 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -184.084 Base-Backbone interact. energy: 1.255 local terms energy: -205.214635 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -611.766252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766252 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.825 local terms energy: -225.268543 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.225290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.225290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225290 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.777 local terms energy: -186.774928 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -394.035506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.035506 (E_RNA) where: Base-Base interactions energy: -223.681 where: short stacking energy: -118.995 Base-Backbone interact. energy: 1.701 local terms energy: -172.055557 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -24.560 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -336.418537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.418537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.418537 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.138 local terms energy: -167.286648 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -267.403504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.403504 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.633 local terms energy: -123.576282 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -11.028 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -188.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.722718 (E_RNA) where: Base-Base interactions energy: -69.849 where: short stacking energy: -50.188 Base-Backbone interact. energy: 1.632 local terms energy: -120.504958 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -204.685218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.685218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.685218 (E_RNA) where: Base-Base interactions energy: -80.224 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.697 local terms energy: -123.764503 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.025 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -711.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.312567 (E_RNA) where: Base-Base interactions energy: -480.610 where: short stacking energy: -203.732 Base-Backbone interact. energy: 0.061 local terms energy: -230.763912 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -57.323 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -660.112361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.112361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.112361 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -206.910 Base-Backbone interact. energy: 0.340 local terms energy: -237.773934 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -654.066714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.066714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.066714 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.315 local terms energy: -212.962784 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -598.813907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813907 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -158.498 Base-Backbone interact. energy: -1.333 local terms energy: -199.840950 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -578.277533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277533 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.168 local terms energy: -198.403204 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -394.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178575 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -119.831 Base-Backbone interact. energy: -1.233 local terms energy: -148.058734 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -342.479073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.479073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.479073 (E_RNA) where: Base-Base interactions energy: -194.152 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.375 local terms energy: -147.951201 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -253.308901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.308901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.308901 (E_RNA) where: Base-Base interactions energy: -103.410 where: short stacking energy: -74.048 Base-Backbone interact. energy: 0.973 local terms energy: -150.871782 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -208.153641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.153641 (E_RNA) where: Base-Base interactions energy: -77.433 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.165 local terms energy: -130.554747 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -187.500368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.500368 (E_RNA) where: Base-Base interactions energy: -60.004 where: short stacking energy: -39.412 Base-Backbone interact. energy: 3.726 local terms energy: -131.222978 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: 10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -719.947248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.947248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.947248 (E_RNA) where: Base-Base interactions energy: -486.148 where: short stacking energy: -199.393 Base-Backbone interact. energy: -0.981 local terms energy: -232.818983 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -678.470290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.470290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.470290 (E_RNA) where: Base-Base interactions energy: -449.017 where: short stacking energy: -210.492 Base-Backbone interact. energy: 0.922 local terms energy: -230.374871 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -669.640473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.640473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.640473 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -193.633 Base-Backbone interact. energy: -1.018 local terms energy: -225.039145 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -53.660 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -580.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655181 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -157.784 Base-Backbone interact. energy: 1.482 local terms energy: -206.504445 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -584.717568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.717568 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.573 local terms energy: -199.212172 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -45.869 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -373.648462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.648462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.648462 (E_RNA) where: Base-Base interactions energy: -204.452 where: short stacking energy: -91.350 Base-Backbone interact. energy: 0.106 local terms energy: -169.302957 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -406.198553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.198553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.198553 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -103.627 Base-Backbone interact. energy: -1.120 local terms energy: -151.885021 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -219.148751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.148751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.148751 (E_RNA) where: Base-Base interactions energy: -88.430 where: short stacking energy: -64.363 Base-Backbone interact. energy: -1.165 local terms energy: -129.553204 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: 4.640 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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -199.785024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.785024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.785024 (E_RNA) where: Base-Base interactions energy: -65.105 where: short stacking energy: -42.184 Base-Backbone interact. energy: 3.989 local terms energy: -138.668453 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -213.942700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.942700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.942700 (E_RNA) where: Base-Base interactions energy: -70.930 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.792 local terms energy: -142.220407 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -31.815 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -700.583866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.583866 (E_RNA) where: Base-Base interactions energy: -470.309 where: short stacking energy: -192.170 Base-Backbone interact. energy: -0.682 local terms energy: -229.593202 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -679.395734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.395734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.395734 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -191.323 Base-Backbone interact. energy: -0.490 local terms energy: -232.592328 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -670.906924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.906924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.906924 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -196.676 Base-Backbone interact. energy: -0.140 local terms energy: -239.372541 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -29.694 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -584.851681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851681 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.120 local terms energy: -207.280786 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629799 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -162.615 Base-Backbone interact. energy: -1.087 local terms energy: -202.901017 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -47.021 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -403.769026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.769026 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -123.585 Base-Backbone interact. energy: 0.327 local terms energy: -164.397430 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -321.225910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.225910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.225910 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -98.432 Base-Backbone interact. energy: -2.371 local terms energy: -154.353930 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -209.239326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.239326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239326 (E_RNA) where: Base-Base interactions energy: -92.205 where: short stacking energy: -71.509 Base-Backbone interact. energy: 1.928 local terms energy: -118.962740 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -6.350 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -213.571349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571349 (E_RNA) where: Base-Base interactions energy: -74.339 where: short stacking energy: -54.406 Base-Backbone interact. energy: 0.473 local terms energy: -139.705331 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -207.856607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.856607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.856607 (E_RNA) where: Base-Base interactions energy: -100.060 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.583 local terms energy: -107.213620 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: 2.564 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -705.693367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.693367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.693367 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -203.584 Base-Backbone interact. energy: -0.260 local terms energy: -238.555512 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -59.071 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -676.056379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.056379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.056379 (E_RNA) where: Base-Base interactions energy: -455.906 where: short stacking energy: -182.355 Base-Backbone interact. energy: -1.299 local terms energy: -218.851836 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -621.191507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.191507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.191507 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -188.152 Base-Backbone interact. energy: -0.129 local terms energy: -213.166413 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -594.422051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422051 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -186.045 Base-Backbone interact. energy: 0.049 local terms energy: -207.011173 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -54.460 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: 58 Temperature: 1.100000 Total energy: -546.284351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284351 (E_RNA) where: Base-Base interactions energy: -341.740 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.111 local terms energy: -204.433537 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.946 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -425.780925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.780925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.780925 (E_RNA) where: Base-Base interactions energy: -256.887 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.723 local terms energy: -167.170960 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -343.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.271437 (E_RNA) where: Base-Base interactions energy: -194.540 where: short stacking energy: -80.818 Base-Backbone interact. energy: 3.834 local terms energy: -152.564767 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -5.433 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -222.484629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.484629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.484629 (E_RNA) where: Base-Base interactions energy: -85.322 where: short stacking energy: -66.595 Base-Backbone interact. energy: 0.484 local terms energy: -137.646439 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: 5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -193.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.950670 (E_RNA) where: Base-Base interactions energy: -77.966 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.537 local terms energy: -115.448173 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -190.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.825926 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -52.267 Base-Backbone interact. energy: -1.729 local terms energy: -127.214773 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: 9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -696.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.206487 (E_RNA) where: Base-Base interactions energy: -473.454 where: short stacking energy: -209.068 Base-Backbone interact. energy: -0.813 local terms energy: -221.939139 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -58.877 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -663.705794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.705794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.705794 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -193.883 Base-Backbone interact. energy: -0.749 local terms energy: -234.200662 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -58.270 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -640.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.200305 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -175.458 Base-Backbone interact. energy: -1.334 local terms energy: -195.971578 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -42.224 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.240390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240390 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -165.194 Base-Backbone interact. energy: 4.059 local terms energy: -219.480849 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -558.913529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913529 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.173 local terms energy: -216.652117 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.393 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -439.786942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.786942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.786942 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -134.202 Base-Backbone interact. energy: -1.218 local terms energy: -173.936698 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -353.080807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.080807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.080807 (E_RNA) where: Base-Base interactions energy: -202.271 where: short stacking energy: -107.771 Base-Backbone interact. energy: 2.869 local terms energy: -153.678861 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -228.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.227437 (E_RNA) where: Base-Base interactions energy: -93.513 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.693 local terms energy: -134.022085 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -220.544750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.544750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544750 (E_RNA) where: Base-Base interactions energy: -87.441 where: short stacking energy: -54.662 Base-Backbone interact. energy: -1.799 local terms energy: -131.304021 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -3.842 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -228.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092211 (E_RNA) where: Base-Base interactions energy: -90.637 where: short stacking energy: -64.110 Base-Backbone interact. energy: 0.625 local terms energy: -138.080246 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -690.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.987644 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -216.507 Base-Backbone interact. energy: -0.462 local terms energy: -244.219979 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -61.971 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -688.156418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.156418 (E_RNA) where: Base-Base interactions energy: -462.077 where: short stacking energy: -207.318 Base-Backbone interact. energy: -0.565 local terms energy: -225.514192 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -62.517 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -648.519378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.519378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.519378 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.117 local terms energy: -206.816402 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.885056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885056 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -155.015 Base-Backbone interact. energy: 0.125 local terms energy: -198.937323 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.614035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614035 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.696 local terms energy: -194.470386 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -41.255 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -459.424872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.424872 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.421 local terms energy: -169.172765 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -352.375910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.375910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.375910 (E_RNA) where: Base-Base interactions energy: -171.802 where: short stacking energy: -100.229 Base-Backbone interact. energy: 0.386 local terms energy: -180.959907 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -230.137646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.137646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137646 (E_RNA) where: Base-Base interactions energy: -112.844 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.756 local terms energy: -116.538530 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -190.396394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.396394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.396394 (E_RNA) where: Base-Base interactions energy: -53.955 where: short stacking energy: -49.423 Base-Backbone interact. energy: -1.271 local terms energy: -135.170277 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -207.589525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.589525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.589525 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.231 local terms energy: -132.060777 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -31.036 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -663.882321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.882321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.882321 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.404 local terms energy: -244.152823 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -704.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.057477 (E_RNA) where: Base-Base interactions energy: -472.540 where: short stacking energy: -204.934 Base-Backbone interact. energy: 1.864 local terms energy: -233.380948 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -668.787318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.787318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.787318 (E_RNA) where: Base-Base interactions energy: -451.120 where: short stacking energy: -185.411 Base-Backbone interact. energy: -1.265 local terms energy: -216.402730 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -596.140968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140968 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.254 local terms energy: -218.944451 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -553.583998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583998 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -166.338 Base-Backbone interact. energy: 0.543 local terms energy: -184.125314 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -38.817 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: 61 Temperature: 1.150000 Total energy: -446.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033881 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -113.786 Base-Backbone interact. energy: 0.755 local terms energy: -151.860173 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -375.880251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.880251 (E_RNA) where: Base-Base interactions energy: -215.868 where: short stacking energy: -121.579 Base-Backbone interact. energy: -0.300 local terms energy: -159.712667 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -245.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145031 (E_RNA) where: Base-Base interactions energy: -101.819 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.560 local terms energy: -142.765736 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -210.940793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.940793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.940793 (E_RNA) where: Base-Base interactions energy: -97.521 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.595 local terms energy: -112.825005 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 14.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -184.063190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.063190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063190 (E_RNA) where: Base-Base interactions energy: -68.697 where: short stacking energy: -44.097 Base-Backbone interact. energy: -2.942 local terms energy: -112.424506 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: 13.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -713.832430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.832430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.832430 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -204.468 Base-Backbone interact. energy: -0.359 local terms energy: -242.153299 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -656.437383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.437383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.437383 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -190.436 Base-Backbone interact. energy: -0.854 local terms energy: -230.143875 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -34.877 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -647.304628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.304628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.304628 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -168.352 Base-Backbone interact. energy: -1.034 local terms energy: -216.609658 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -584.620024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620024 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -146.673 Base-Backbone interact. energy: -1.840 local terms energy: -215.179532 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -558.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932180 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -159.521 Base-Backbone interact. energy: -1.985 local terms energy: -214.210319 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -45.286 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -469.340068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.340068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.340068 (E_RNA) where: Base-Base interactions energy: -293.874 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.408 local terms energy: -175.058017 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -35.088 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: 62 Temperature: 1.200000 Total energy: -400.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.112939 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -105.610 Base-Backbone interact. energy: 1.251 local terms energy: -182.632338 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -16.315 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -227.443676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.443676 (E_RNA) where: Base-Base interactions energy: -84.308 where: short stacking energy: -61.819 Base-Backbone interact. energy: -1.051 local terms energy: -142.084268 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -200.267209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.267209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.267209 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -53.406 Base-Backbone interact. energy: -1.491 local terms energy: -134.881294 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.601 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -184.462199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.462199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462199 (E_RNA) where: Base-Base interactions energy: -81.585 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.752 local terms energy: -102.124823 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -702.895800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.895800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.895800 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -200.326 Base-Backbone interact. energy: -0.897 local terms energy: -236.352493 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -666.677855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.677855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.677855 (E_RNA) where: Base-Base interactions energy: -463.440 where: short stacking energy: -188.815 Base-Backbone interact. energy: 0.070 local terms energy: -203.308174 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -46.311 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -636.567012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.567012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.567012 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -193.930 Base-Backbone interact. energy: -0.596 local terms energy: -220.246089 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -57.151 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: 63 Temperature: 1.050000 Total energy: -557.250467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250467 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -177.174 Base-Backbone interact. energy: -0.210 local terms energy: -199.276517 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -580.919280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919280 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -162.105 Base-Backbone interact. energy: 0.130 local terms energy: -194.392857 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.720 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -385.177905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177905 (E_RNA) where: Base-Base interactions energy: -198.404 where: short stacking energy: -101.487 Base-Backbone interact. energy: 0.065 local terms energy: -186.839043 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -22.828 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -423.814792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.814792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.814792 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -121.334 Base-Backbone interact. energy: 2.277 local terms energy: -182.149547 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -234.338369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.338369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338369 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.570 local terms energy: -149.436818 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -209.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.629991 (E_RNA) where: Base-Base interactions energy: -84.808 where: short stacking energy: -61.010 Base-Backbone interact. energy: 0.197 local terms energy: -125.018599 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: 2.169 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -205.378949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.378949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.378949 (E_RNA) where: Base-Base interactions energy: -68.192 where: short stacking energy: -42.782 Base-Backbone interact. energy: 0.397 local terms energy: -137.584021 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: 8.371 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: 64 Temperature: 0.900000 Total energy: -699.116924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.116924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.116924 (E_RNA) where: Base-Base interactions energy: -473.977 where: short stacking energy: -196.430 Base-Backbone interact. energy: -0.166 local terms energy: -224.973940 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -56.478 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -679.468784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.468784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.468784 (E_RNA) where: Base-Base interactions energy: -455.001 where: short stacking energy: -190.792 Base-Backbone interact. energy: 0.529 local terms energy: -224.996610 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -56.452 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -627.653205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.653205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.653205 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.849 local terms energy: -209.328838 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -576.024011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024011 (E_RNA) where: Base-Base interactions energy: -343.291 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.588 local terms energy: -232.144723 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -55.147 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -590.589682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589682 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.800 local terms energy: -193.660182 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -53.272 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -367.632377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.632377 (E_RNA) where: Base-Base interactions energy: -185.794 where: short stacking energy: -110.424 Base-Backbone interact. energy: -1.422 local terms energy: -180.416358 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -427.748484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748484 (E_RNA) where: Base-Base interactions energy: -244.585 where: short stacking energy: -109.050 Base-Backbone interact. energy: -2.376 local terms energy: -180.788191 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -240.465478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.465478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.465478 (E_RNA) where: Base-Base interactions energy: -99.097 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.105 local terms energy: -141.263734 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -216.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.345782 (E_RNA) where: Base-Base interactions energy: -78.424 where: short stacking energy: -77.476 Base-Backbone interact. energy: 1.681 local terms energy: -139.602783 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -185.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.405066 (E_RNA) where: Base-Base interactions energy: -56.056 where: short stacking energy: -44.690 Base-Backbone interact. energy: -1.636 local terms energy: -127.712711 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -712.044163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.044163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.044163 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -202.623 Base-Backbone interact. energy: -0.360 local terms energy: -225.659926 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -669.322595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.322595 (E_RNA) where: Base-Base interactions energy: -454.669 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.446 local terms energy: -214.208366 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -646.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.021192 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -202.208 Base-Backbone interact. energy: -0.128 local terms energy: -217.866335 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -56.477 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: 65 Temperature: 1.050000 Total energy: -576.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324504 (E_RNA) where: Base-Base interactions energy: -364.049 where: short stacking energy: -164.154 Base-Backbone interact. energy: 0.150 local terms energy: -212.424920 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -585.262973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262973 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.719 local terms energy: -201.077678 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -473.741487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.741487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741487 (E_RNA) where: Base-Base interactions energy: -290.296 where: short stacking energy: -122.719 Base-Backbone interact. energy: 0.352 local terms energy: -183.798034 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -33.048 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -333.807404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.807404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807404 (E_RNA) where: Base-Base interactions energy: -187.060 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.526 local terms energy: -146.221498 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -205.371274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.371274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.371274 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -62.371 Base-Backbone interact. energy: 0.666 local terms energy: -128.181037 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: 10.878 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -232.842250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.842250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.842250 (E_RNA) where: Base-Base interactions energy: -92.311 where: short stacking energy: -76.041 Base-Backbone interact. energy: -0.435 local terms energy: -140.096611 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -27.504 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -196.105866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.105866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.105866 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -46.284 Base-Backbone interact. energy: 1.123 local terms energy: -125.875502 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: 13.013 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -717.608624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.608624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.608624 (E_RNA) where: Base-Base interactions energy: -486.020 where: short stacking energy: -207.708 Base-Backbone interact. energy: -0.621 local terms energy: -230.967049 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -676.442572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.442572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.442572 (E_RNA) where: Base-Base interactions energy: -463.187 where: short stacking energy: -195.316 Base-Backbone interact. energy: -1.112 local terms energy: -212.143071 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -663.322613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.322613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.322613 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -205.132 Base-Backbone interact. energy: -0.048 local terms energy: -232.556548 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -39.901 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785857 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.229 local terms energy: -220.213424 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -597.124918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124918 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -160.712 Base-Backbone interact. energy: -1.317 local terms energy: -191.662020 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -514.912758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912758 (E_RNA) where: Base-Base interactions energy: -338.225 where: short stacking energy: -149.138 Base-Backbone interact. energy: 0.460 local terms energy: -177.147609 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -329.982213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.982213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.982213 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.406 local terms energy: -161.444027 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -17.502 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -206.935071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.935071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.935071 (E_RNA) where: Base-Base interactions energy: -63.803 where: short stacking energy: -57.950 Base-Backbone interact. energy: 1.285 local terms energy: -144.416684 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -5.774 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -207.020120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.020120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.020120 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -66.077 Base-Backbone interact. energy: 3.952 local terms energy: -131.642081 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -29.794 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -185.920981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.920981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.920981 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -52.345 Base-Backbone interact. energy: -1.404 local terms energy: -120.629795 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -724.051166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.051166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.051166 (E_RNA) where: Base-Base interactions energy: -475.471 where: short stacking energy: -205.095 Base-Backbone interact. energy: -1.633 local terms energy: -246.946944 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -681.494834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.494834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.494834 (E_RNA) where: Base-Base interactions energy: -455.292 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.093 local terms energy: -226.110715 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -636.546396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546396 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.065 local terms energy: -240.908169 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -62.990 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -608.286056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286056 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -182.178 Base-Backbone interact. energy: -0.836 local terms energy: -227.211391 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -553.307226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307226 (E_RNA) where: Base-Base interactions energy: -337.822 where: short stacking energy: -152.257 Base-Backbone interact. energy: -1.348 local terms energy: -214.137620 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -489.673070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.673070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.673070 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -129.577 Base-Backbone interact. energy: 1.723 local terms energy: -190.608566 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -330.943355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.943355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943355 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.657 local terms energy: -147.067473 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -17.255 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: 67 Temperature: 1.250000 Total energy: -297.482130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.482130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.482130 (E_RNA) where: Base-Base interactions energy: -141.443 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.489 local terms energy: -155.550251 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: 2.311 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -202.818159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818159 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.307 local terms energy: -152.588360 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -205.174139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.174139 (E_RNA) where: Base-Base interactions energy: -67.605 where: short stacking energy: -39.963 Base-Backbone interact. energy: 1.336 local terms energy: -138.904877 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 6.365 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -716.048307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.048307 (E_RNA) where: Base-Base interactions energy: -473.511 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.371 local terms energy: -242.166648 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -676.367450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.367450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.367450 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -187.674 Base-Backbone interact. energy: -1.092 local terms energy: -227.360837 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -52.774 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -640.704815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.704815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.704815 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.809 local terms energy: -232.029265 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -60.131 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -609.533549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533549 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -178.363 Base-Backbone interact. energy: -0.430 local terms energy: -213.708299 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -551.295028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295028 (E_RNA) where: Base-Base interactions energy: -357.879 where: short stacking energy: -162.808 Base-Backbone interact. energy: 0.330 local terms energy: -193.745714 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -40.127 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -525.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.475120 (E_RNA) where: Base-Base interactions energy: -326.686 where: short stacking energy: -150.848 Base-Backbone interact. energy: 0.249 local terms energy: -199.037974 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -300.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.714593 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -84.213 Base-Backbone interact. energy: 0.018 local terms energy: -162.867745 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -12.141 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -285.894680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894680 (E_RNA) where: Base-Base interactions energy: -129.318 where: short stacking energy: -67.183 Base-Backbone interact. energy: 0.227 local terms energy: -156.804030 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -8.746 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -236.831141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.831141 (E_RNA) where: Base-Base interactions energy: -100.044 where: short stacking energy: -56.912 Base-Backbone interact. energy: -1.271 local terms energy: -135.516257 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -22.507 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -190.203369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.203369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.203369 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -42.383 Base-Backbone interact. energy: 2.530 local terms energy: -128.328165 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -708.519457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.519457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.519457 (E_RNA) where: Base-Base interactions energy: -468.050 where: short stacking energy: -198.537 Base-Backbone interact. energy: -0.385 local terms energy: -240.084734 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -664.799355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.799355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.799355 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -193.850 Base-Backbone interact. energy: -1.059 local terms energy: -227.092899 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -29.798 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -667.630575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.630575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.630575 (E_RNA) where: Base-Base interactions energy: -462.752 where: short stacking energy: -185.249 Base-Backbone interact. energy: -2.474 local terms energy: -202.405421 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.845 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -626.112554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.112554 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.238 local terms energy: -227.901248 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -61.751 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -557.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525612 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.309 local terms energy: -199.151752 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -498.989683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989683 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.452 local terms energy: -194.317808 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -275.729897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.729897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.729897 (E_RNA) where: Base-Base interactions energy: -132.724 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.739 local terms energy: -142.267015 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -9.228 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -286.868338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.868338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.868338 (E_RNA) where: Base-Base interactions energy: -132.487 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.722 local terms energy: -153.659194 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -12.147 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -294.427505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.427505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.427505 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -85.613 Base-Backbone interact. energy: -0.921 local terms energy: -150.757262 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -201.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.233691 (E_RNA) where: Base-Base interactions energy: -75.801 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.105 local terms energy: -125.327379 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -722.711961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.711961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.711961 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -218.012 Base-Backbone interact. energy: 0.138 local terms energy: -231.033828 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -669.522204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.522204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.522204 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.713 local terms energy: -227.434141 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -637.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.475624 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.668 local terms energy: -211.159970 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -604.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910629 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.320 local terms energy: -212.832744 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -54.392 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: 70 Temperature: 1.100000 Total energy: -525.439733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439733 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.704 local terms energy: -197.727511 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -514.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587611 (E_RNA) where: Base-Base interactions energy: -328.381 where: short stacking energy: -150.761 Base-Backbone interact. energy: -1.086 local terms energy: -185.119695 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -314.317223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.317223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.317223 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -97.522 Base-Backbone interact. energy: -1.218 local terms energy: -138.221708 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -12.049 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -274.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.597193 (E_RNA) where: Base-Base interactions energy: -129.496 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.119 local terms energy: -144.982233 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -272.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.314632 (E_RNA) where: Base-Base interactions energy: -126.477 where: short stacking energy: -77.718 Base-Backbone interact. energy: 3.761 local terms energy: -149.598561 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -197.325802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.325802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.325802 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -55.025 Base-Backbone interact. energy: 0.111 local terms energy: -129.313904 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -20.064 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -718.615765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.615765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.615765 (E_RNA) where: Base-Base interactions energy: -459.046 where: short stacking energy: -196.322 Base-Backbone interact. energy: 0.289 local terms energy: -259.858606 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -656.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.263009 (E_RNA) where: Base-Base interactions energy: -453.189 where: short stacking energy: -181.851 Base-Backbone interact. energy: -1.359 local terms energy: -201.714851 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -42.765 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -662.367856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.367856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.367856 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -185.141 Base-Backbone interact. energy: -0.398 local terms energy: -232.071436 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -609.471062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.471062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471062 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -185.052 Base-Backbone interact. energy: 3.482 local terms energy: -218.523419 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -50.284 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -513.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.690469 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -146.266 Base-Backbone interact. energy: 0.383 local terms energy: -192.224253 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -497.210425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.210425 (E_RNA) where: Base-Base interactions energy: -316.075 where: short stacking energy: -151.719 Base-Backbone interact. energy: 0.346 local terms energy: -181.481514 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -34.751 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -347.014392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.014392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.014392 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.671 local terms energy: -153.530056 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -251.196128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.196128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.196128 (E_RNA) where: Base-Base interactions energy: -126.839 where: short stacking energy: -72.840 Base-Backbone interact. energy: 0.927 local terms energy: -125.284481 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.088 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: 71 Temperature: 1.300000 Total energy: -237.291164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.291164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291164 (E_RNA) where: Base-Base interactions energy: -116.099 where: short stacking energy: -65.236 Base-Backbone interact. energy: -1.445 local terms energy: -119.747661 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: 7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -218.049968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.049968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.049968 (E_RNA) where: Base-Base interactions energy: -84.459 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.735 local terms energy: -132.855740 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -734.783214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.783214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.783214 (E_RNA) where: Base-Base interactions energy: -490.610 where: short stacking energy: -208.094 Base-Backbone interact. energy: -1.027 local terms energy: -243.146444 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -656.154070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.154070 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.673 local terms energy: -227.817688 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -607.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753084 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -181.973 Base-Backbone interact. energy: -0.289 local terms energy: -212.066508 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -51.405 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -607.130061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130061 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.185 local terms energy: -210.780372 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -520.671352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671352 (E_RNA) where: Base-Base interactions energy: -315.713 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.174 local terms energy: -204.784091 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -517.287449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287449 (E_RNA) where: Base-Base interactions energy: -308.284 where: short stacking energy: -145.498 Base-Backbone interact. energy: 0.158 local terms energy: -209.160740 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -44.498 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -334.247524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.247524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.247524 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.678 local terms energy: -160.692006 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -258.741535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.741535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.741535 (E_RNA) where: Base-Base interactions energy: -130.313 where: short stacking energy: -73.079 Base-Backbone interact. energy: 0.348 local terms energy: -128.777360 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -18.720 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -196.772254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.772254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.772254 (E_RNA) where: Base-Base interactions energy: -75.665 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.429 local terms energy: -120.678148 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: 1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -262.476245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.476245 (E_RNA) where: Base-Base interactions energy: -113.050 where: short stacking energy: -60.656 Base-Backbone interact. energy: -1.292 local terms energy: -148.134614 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -714.000895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.000895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.000895 (E_RNA) where: Base-Base interactions energy: -474.581 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.465 local terms energy: -238.955282 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -663.922289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.922289 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -183.242 Base-Backbone interact. energy: 0.704 local terms energy: -217.568866 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -629.528041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.528041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.528041 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.232 local terms energy: -218.232811 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -594.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739168 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.066 local terms energy: -210.039736 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.063 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: 73 Temperature: 1.100000 Total energy: -525.801627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801627 (E_RNA) where: Base-Base interactions energy: -334.072 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.380 local terms energy: -191.350059 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -517.831041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.831041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831041 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.482 local terms energy: -191.605100 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -333.017765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.017765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017765 (E_RNA) where: Base-Base interactions energy: -180.304 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.746 local terms energy: -151.967462 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -303.620978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.620978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.620978 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.505 local terms energy: -145.898178 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -200.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.908203 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.482 local terms energy: -120.824312 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: 4.548 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -236.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.970118 (E_RNA) where: Base-Base interactions energy: -107.395 where: short stacking energy: -56.450 Base-Backbone interact. energy: 0.020 local terms energy: -129.595076 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: 7.633 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -710.923470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.923470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.923470 (E_RNA) where: Base-Base interactions energy: -476.788 where: short stacking energy: -214.289 Base-Backbone interact. energy: 0.719 local terms energy: -234.854081 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -71.738 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -652.870434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.870434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.870434 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -178.314 Base-Backbone interact. energy: -1.096 local terms energy: -196.010811 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -612.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870257 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.605 local terms energy: -207.672425 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -621.012148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.012148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.012148 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -170.882 Base-Backbone interact. energy: -1.717 local terms energy: -214.798280 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -57.754 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -523.442606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.442606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.442606 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.581 local terms energy: -182.666504 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -45.102 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -540.139483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139483 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -152.494 Base-Backbone interact. energy: 0.193 local terms energy: -194.330696 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -329.529136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.529136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529136 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.593 local terms energy: -159.452973 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -245.139790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.139790 (E_RNA) where: Base-Base interactions energy: -107.650 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.955 local terms energy: -136.534648 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: 4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -248.842184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.842184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.842184 (E_RNA) where: Base-Base interactions energy: -100.989 where: short stacking energy: -58.288 Base-Backbone interact. energy: -0.738 local terms energy: -147.115851 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -5.596 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -193.740426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.740426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.740426 (E_RNA) where: Base-Base interactions energy: -77.333 where: short stacking energy: -56.098 Base-Backbone interact. energy: -1.069 local terms energy: -115.338237 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: 2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -708.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.788030 (E_RNA) where: Base-Base interactions energy: -472.894 where: short stacking energy: -216.778 Base-Backbone interact. energy: 0.630 local terms energy: -236.524375 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -70.445 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -677.263635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.263635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.263635 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -177.240 Base-Backbone interact. energy: -1.809 local terms energy: -210.473920 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -45.760 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -610.124970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124970 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -177.652 Base-Backbone interact. energy: 0.563 local terms energy: -206.324115 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.678 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -617.396806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.396806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.396806 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -181.755 Base-Backbone interact. energy: 0.658 local terms energy: -218.217782 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -545.618609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.618609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618609 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.946 local terms energy: -199.155502 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -487.714039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.714039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.714039 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -144.590 Base-Backbone interact. energy: 0.743 local terms energy: -185.604975 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -392.212750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.212750 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.347 local terms energy: -161.151250 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -225.701889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.701889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.701889 (E_RNA) where: Base-Base interactions energy: -80.384 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.510 local terms energy: -144.808328 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -244.680769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.680769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.680769 (E_RNA) where: Base-Base interactions energy: -110.791 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.465 local terms energy: -133.425004 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -203.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805815 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.330 local terms energy: -136.720891 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -703.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.766322 (E_RNA) where: Base-Base interactions energy: -480.250 where: short stacking energy: -173.278 Base-Backbone interact. energy: -1.633 local terms energy: -221.883113 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -44.389 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -709.178369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.178369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.178369 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -207.629 Base-Backbone interact. energy: -0.303 local terms energy: -234.644612 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -69.086 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.035470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035470 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -190.656 Base-Backbone interact. energy: -0.803 local terms energy: -223.303224 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -57.427 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -603.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769150 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.372 local terms energy: -205.027455 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -542.217268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217268 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -162.575 Base-Backbone interact. energy: 0.762 local terms energy: -200.091127 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -545.672367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.672367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.672367 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.522 local terms energy: -190.895709 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -42.268 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -394.940594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.940594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.940594 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -113.883 Base-Backbone interact. energy: -1.974 local terms energy: -163.310181 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -269.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.475783 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.668 local terms energy: -139.039373 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -189.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.222008 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -49.139 Base-Backbone interact. energy: -1.060 local terms energy: -122.668662 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: 8.767 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -183.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.447045 (E_RNA) where: Base-Base interactions energy: -62.960 where: short stacking energy: -51.621 Base-Backbone interact. energy: -1.234 local terms energy: -119.252701 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: 1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -696.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.274524 (E_RNA) where: Base-Base interactions energy: -464.748 where: short stacking energy: -186.428 Base-Backbone interact. energy: 1.641 local terms energy: -233.167922 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -51.163 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -708.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.511666 (E_RNA) where: Base-Base interactions energy: -482.107 where: short stacking energy: -207.814 Base-Backbone interact. energy: 0.431 local terms energy: -226.836153 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -626.742452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.742452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742452 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.166 local terms energy: -212.281400 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.035 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -606.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351206 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.965 local terms energy: -208.216992 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -541.559095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559095 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -145.374 Base-Backbone interact. energy: 0.300 local terms energy: -188.094531 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -36.813 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -502.365718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.365718 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.533 local terms energy: -176.706967 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -403.249767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.249767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.249767 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.819 local terms energy: -170.494717 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -17.055 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -288.581685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.581685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581685 (E_RNA) where: Base-Base interactions energy: -150.981 where: short stacking energy: -89.184 Base-Backbone interact. energy: -1.175 local terms energy: -136.425411 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -250.446801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446801 (E_RNA) where: Base-Base interactions energy: -119.618 where: short stacking energy: -69.574 Base-Backbone interact. energy: -1.667 local terms energy: -129.161589 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -186.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.122064 (E_RNA) where: Base-Base interactions energy: -52.176 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.529 local terms energy: -133.417088 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: 2.343 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -713.120974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.120974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120974 (E_RNA) where: Base-Base interactions energy: -474.032 where: short stacking energy: -203.684 Base-Backbone interact. energy: -1.552 local terms energy: -237.536663 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -671.435263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.435263 (E_RNA) where: Base-Base interactions energy: -456.607 where: short stacking energy: -183.912 Base-Backbone interact. energy: -1.072 local terms energy: -213.756321 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -640.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.975104 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -186.757 Base-Backbone interact. energy: -0.197 local terms energy: -223.362643 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -34.356 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -603.560075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560075 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.983 local terms energy: -206.827677 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -537.521076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521076 (E_RNA) where: Base-Base interactions energy: -342.858 where: short stacking energy: -171.877 Base-Backbone interact. energy: -1.085 local terms energy: -193.577317 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -46.981 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -492.767232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.767232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.767232 (E_RNA) where: Base-Base interactions energy: -311.373 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.572 local terms energy: -180.822431 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -376.614431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.614431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.614431 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -102.875 Base-Backbone interact. energy: 1.246 local terms energy: -144.878796 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -267.391827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391827 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -67.065 Base-Backbone interact. energy: 1.591 local terms energy: -147.120081 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -6.796 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: 78 Temperature: 1.300000 Total energy: -236.535311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.535311 (E_RNA) where: Base-Base interactions energy: -112.860 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.856 local terms energy: -122.818650 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -194.750832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.750832 (E_RNA) where: Base-Base interactions energy: -58.699 where: short stacking energy: -44.008 Base-Backbone interact. energy: 0.863 local terms energy: -136.914702 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: 9.504 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -704.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.614261 (E_RNA) where: Base-Base interactions energy: -471.826 where: short stacking energy: -202.527 Base-Backbone interact. energy: -0.815 local terms energy: -231.973190 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -64.735 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -671.062361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.062361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.062361 (E_RNA) where: Base-Base interactions energy: -457.645 where: short stacking energy: -191.726 Base-Backbone interact. energy: 0.279 local terms energy: -213.696145 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -652.625382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.625382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.625382 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -191.452 Base-Backbone interact. energy: -1.654 local terms energy: -229.923098 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -62.366 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -600.636735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636735 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.349 local terms energy: -213.167930 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -551.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444230 (E_RNA) where: Base-Base interactions energy: -338.594 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.500 local terms energy: -212.350145 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -527.392336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.392336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392336 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.273 local terms energy: -193.640087 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -43.453 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -403.820218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820218 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -112.925 Base-Backbone interact. energy: -1.486 local terms energy: -177.988312 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -256.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.149995 (E_RNA) where: Base-Base interactions energy: -125.950 where: short stacking energy: -72.401 Base-Backbone interact. energy: 0.175 local terms energy: -130.375325 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -275.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.472943 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.395 local terms energy: -133.998897 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -190.113906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.113906 (E_RNA) where: Base-Base interactions energy: -63.414 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.921 local terms energy: -125.779095 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -711.394499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.394499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.394499 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -196.181 Base-Backbone interact. energy: -0.481 local terms energy: -231.509709 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -651.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.816723 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -163.563 Base-Backbone interact. energy: 0.013 local terms energy: -204.015511 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -661.675043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.675043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.675043 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.616 local terms energy: -214.323025 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -33.416 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -620.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402281 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.841 local terms energy: -220.109018 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -544.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973799 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.279 local terms energy: -200.060033 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -41.489 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -521.036768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036768 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.386 local terms energy: -189.729985 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -40.570 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -422.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.066231 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -116.947 Base-Backbone interact. energy: -1.662 local terms energy: -180.412045 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -292.805564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.805564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.805564 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -101.815 Base-Backbone interact. energy: 1.632 local terms energy: -147.706149 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -293.063450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.063450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.063450 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -71.486 Base-Backbone interact. energy: 0.645 local terms energy: -142.250791 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -193.718420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.718420 (E_RNA) where: Base-Base interactions energy: -76.257 where: short stacking energy: -40.972 Base-Backbone interact. energy: -0.098 local terms energy: -117.363520 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 9.367 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -713.896168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.896168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.896168 (E_RNA) where: Base-Base interactions energy: -481.331 where: short stacking energy: -204.056 Base-Backbone interact. energy: -0.619 local terms energy: -231.946503 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -68.162 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -670.290693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.290693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.290693 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -199.920 Base-Backbone interact. energy: 0.807 local terms energy: -224.670752 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -645.367774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.367774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.367774 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -172.689 Base-Backbone interact. energy: 0.488 local terms energy: -223.786063 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -604.321056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321056 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -189.788 Base-Backbone interact. energy: 1.564 local terms energy: -203.327651 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -592.190003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190003 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.683 local terms energy: -207.037744 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -497.517325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517325 (E_RNA) where: Base-Base interactions energy: -298.787 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.450 local terms energy: -198.279596 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -418.710929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.710929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.710929 (E_RNA) where: Base-Base interactions energy: -252.043 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.391 local terms energy: -166.276933 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -19.985 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -286.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.740349 (E_RNA) where: Base-Base interactions energy: -137.759 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.238 local terms energy: -147.743173 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.084 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -259.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.903064 (E_RNA) where: Base-Base interactions energy: -107.727 where: short stacking energy: -75.302 Base-Backbone interact. energy: 0.457 local terms energy: -152.633146 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -195.125573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.125573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.125573 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -40.898 Base-Backbone interact. energy: -1.379 local terms energy: -108.698174 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -732.581622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.581622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.581622 (E_RNA) where: Base-Base interactions energy: -492.100 where: short stacking energy: -212.064 Base-Backbone interact. energy: -0.204 local terms energy: -240.277769 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -68.057 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -681.744763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.744763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.744763 (E_RNA) where: Base-Base interactions energy: -447.951 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.298 local terms energy: -233.495770 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -654.297433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.297433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.297433 (E_RNA) where: Base-Base interactions energy: -464.182 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.547 local terms energy: -189.568087 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -610.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012863 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -175.254 Base-Backbone interact. energy: 0.945 local terms energy: -220.101390 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -590.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866482 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.708 local terms energy: -217.711112 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -503.118619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.118619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.118619 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -147.757 Base-Backbone interact. energy: -1.016 local terms energy: -192.067738 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -41.188 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -389.093193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093193 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.624 local terms energy: -150.912537 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -28.940 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -235.199871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199871 (E_RNA) where: Base-Base interactions energy: -109.613 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.540 local terms energy: -125.046188 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: 9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -218.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.155329 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.228 local terms energy: -128.647100 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.901 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -215.457274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.457274 (E_RNA) where: Base-Base interactions energy: -83.009 where: short stacking energy: -63.716 Base-Backbone interact. energy: 0.483 local terms energy: -132.930776 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: 8.581 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -723.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.041317 (E_RNA) where: Base-Base interactions energy: -489.325 where: short stacking energy: -215.111 Base-Backbone interact. energy: -1.490 local terms energy: -232.225806 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -680.006443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.006443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.006443 (E_RNA) where: Base-Base interactions energy: -464.893 where: short stacking energy: -181.012 Base-Backbone interact. energy: -1.030 local terms energy: -214.083459 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -639.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897538 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -190.008 Base-Backbone interact. energy: -0.419 local terms energy: -214.668503 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -62.047 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -633.981652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.981652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.981652 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -189.508 Base-Backbone interact. energy: -0.334 local terms energy: -218.933856 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -52.725 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -580.912774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.912774 (E_RNA) where: Base-Base interactions energy: -366.319 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.530 local terms energy: -214.063981 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -533.872485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872485 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -157.899 Base-Backbone interact. energy: 0.003 local terms energy: -188.240308 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -52.248 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -359.635455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.635455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.635455 (E_RNA) where: Base-Base interactions energy: -192.879 where: short stacking energy: -104.033 Base-Backbone interact. energy: 0.390 local terms energy: -167.146331 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -18.759 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -223.986226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.986226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986226 (E_RNA) where: Base-Base interactions energy: -94.111 where: short stacking energy: -65.637 Base-Backbone interact. energy: 0.521 local terms energy: -130.395772 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -254.509628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.509628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.509628 (E_RNA) where: Base-Base interactions energy: -125.658 where: short stacking energy: -69.715 Base-Backbone interact. energy: 0.034 local terms energy: -128.886104 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -187.616381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.616381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.616381 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -50.889 Base-Backbone interact. energy: 2.000 local terms energy: -123.016012 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -11.099 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -712.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.030455 (E_RNA) where: Base-Base interactions energy: -472.869 where: short stacking energy: -212.180 Base-Backbone interact. energy: -1.347 local terms energy: -237.814107 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -70.390 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -669.863486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.863486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.863486 (E_RNA) where: Base-Base interactions energy: -475.398 where: short stacking energy: -192.594 Base-Backbone interact. energy: 2.012 local terms energy: -196.477189 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -41.244 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -659.692470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.692470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692470 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -201.561 Base-Backbone interact. energy: -0.496 local terms energy: -220.235640 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -598.782306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782306 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.180 local terms energy: -211.515647 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -61.109 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -569.237591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237591 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -163.045 Base-Backbone interact. energy: 0.195 local terms energy: -193.438411 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -546.811187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811187 (E_RNA) where: Base-Base interactions energy: -356.616 where: short stacking energy: -151.957 Base-Backbone interact. energy: -1.118 local terms energy: -189.077255 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -38.426 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -368.289283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289283 (E_RNA) where: Base-Base interactions energy: -208.620 where: short stacking energy: -85.666 Base-Backbone interact. energy: -1.547 local terms energy: -158.122013 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -217.480643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.480643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.480643 (E_RNA) where: Base-Base interactions energy: -100.435 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.432 local terms energy: -116.613319 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -214.007357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007357 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -63.941 Base-Backbone interact. energy: -1.309 local terms energy: -141.519324 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.726785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.726785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.726785 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -50.712 Base-Backbone interact. energy: 0.521 local terms energy: -128.637947 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: 1.407 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -718.969660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.969660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.969660 (E_RNA) where: Base-Base interactions energy: -465.240 where: short stacking energy: -209.719 Base-Backbone interact. energy: -1.019 local terms energy: -252.709813 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -684.868205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.868205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.868205 (E_RNA) where: Base-Base interactions energy: -456.791 where: short stacking energy: -203.371 Base-Backbone interact. energy: -0.318 local terms energy: -227.759577 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -38.395 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -637.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.687752 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -181.109 Base-Backbone interact. energy: -0.044 local terms energy: -212.650087 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -605.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687967 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -175.339 Base-Backbone interact. energy: -1.918 local terms energy: -215.424777 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -565.059293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059293 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.472 local terms energy: -199.751754 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -557.009547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009547 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.023 local terms energy: -195.745443 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -30.306 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -415.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892238 (E_RNA) where: Base-Base interactions energy: -250.376 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.314 local terms energy: -165.202297 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -230.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.325489 (E_RNA) where: Base-Base interactions energy: -94.252 where: short stacking energy: -37.587 Base-Backbone interact. energy: -1.888 local terms energy: -134.185725 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 10.170 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -201.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.822058 (E_RNA) where: Base-Base interactions energy: -70.190 where: short stacking energy: -58.325 Base-Backbone interact. energy: -1.103 local terms energy: -130.529359 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: 6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -178.797117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.797117 (E_RNA) where: Base-Base interactions energy: -64.354 where: short stacking energy: -51.261 Base-Backbone interact. energy: -0.292 local terms energy: -114.151903 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -724.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.593008 (E_RNA) where: Base-Base interactions energy: -471.397 where: short stacking energy: -208.580 Base-Backbone interact. energy: -1.261 local terms energy: -251.934613 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -691.105930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.105930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.105930 (E_RNA) where: Base-Base interactions energy: -469.383 where: short stacking energy: -190.568 Base-Backbone interact. energy: 0.397 local terms energy: -222.120115 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -661.181492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.181492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.181492 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.423 local terms energy: -206.480074 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -591.280577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280577 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.509 local terms energy: -215.654238 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -52.674 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -573.987010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987010 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -180.514 Base-Backbone interact. energy: 0.605 local terms energy: -199.820980 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -535.421960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421960 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -157.532 Base-Backbone interact. energy: 3.263 local terms energy: -185.606624 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -395.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944297 (E_RNA) where: Base-Base interactions energy: -222.079 where: short stacking energy: -117.367 Base-Backbone interact. energy: 0.612 local terms energy: -174.477633 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -28.644 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -217.303268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.303268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.303268 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -53.866 Base-Backbone interact. energy: -1.479 local terms energy: -131.189994 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -216.250170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.250170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.250170 (E_RNA) where: Base-Base interactions energy: -79.770 where: short stacking energy: -51.758 Base-Backbone interact. energy: 5.400 local terms energy: -141.879724 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -28.053 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -185.305188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305188 (E_RNA) where: Base-Base interactions energy: -61.719 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.146 local terms energy: -123.440222 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: 7.627 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -703.457626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.457626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.457626 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.536 local terms energy: -246.053779 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -33.977 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -692.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.057962 (E_RNA) where: Base-Base interactions energy: -465.672 where: short stacking energy: -190.802 Base-Backbone interact. energy: -0.910 local terms energy: -225.475817 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -55.735 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -652.477503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.477503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.477503 (E_RNA) where: Base-Base interactions energy: -445.238 where: short stacking energy: -171.545 Base-Backbone interact. energy: -1.505 local terms energy: -205.734487 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -47.393 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -593.042263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042263 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.663 local terms energy: -200.420140 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -590.798046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798046 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.250 local terms energy: -211.216256 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -57.998 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -509.120591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.120591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.120591 (E_RNA) where: Base-Base interactions energy: -327.271 where: short stacking energy: -157.073 Base-Backbone interact. energy: -1.049 local terms energy: -180.800275 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -413.566456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.566456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.566456 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.457 local terms energy: -171.949772 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -24.540 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -267.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935793 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -70.101 Base-Backbone interact. energy: 1.771 local terms energy: -146.210537 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -201.662796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.662796 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -53.914 Base-Backbone interact. energy: -0.461 local terms energy: -130.832259 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -0.431 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -209.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.922341 (E_RNA) where: Base-Base interactions energy: -89.897 where: short stacking energy: -53.189 Base-Backbone interact. energy: 0.657 local terms energy: -120.682205 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -730.411766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.411766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.411766 (E_RNA) where: Base-Base interactions energy: -498.053 where: short stacking energy: -205.717 Base-Backbone interact. energy: 0.520 local terms energy: -232.878153 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -26.176 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -705.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.023615 (E_RNA) where: Base-Base interactions energy: -474.896 where: short stacking energy: -218.686 Base-Backbone interact. energy: -2.045 local terms energy: -228.082369 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -653.533163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.533163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.533163 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -171.931 Base-Backbone interact. energy: -1.128 local terms energy: -219.982087 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -44.949 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889729 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.413 local terms energy: -204.227167 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -578.193535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193535 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.823 local terms energy: -208.629082 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -545.023815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023815 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -146.345 Base-Backbone interact. energy: 2.317 local terms energy: -185.834799 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -401.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.154473 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.768 local terms energy: -171.352869 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -233.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.942765 (E_RNA) where: Base-Base interactions energy: -96.819 where: short stacking energy: -72.388 Base-Backbone interact. energy: 1.824 local terms energy: -138.947317 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -199.674099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.674099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.674099 (E_RNA) where: Base-Base interactions energy: -64.456 where: short stacking energy: -44.734 Base-Backbone interact. energy: 3.912 local terms energy: -139.129956 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: 8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -203.006414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.006414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006414 (E_RNA) where: Base-Base interactions energy: -79.870 where: short stacking energy: -45.164 Base-Backbone interact. energy: 2.288 local terms energy: -125.423872 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -726.099444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.099444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.099444 (E_RNA) where: Base-Base interactions energy: -496.363 where: short stacking energy: -214.699 Base-Backbone interact. energy: 0.908 local terms energy: -230.644446 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -31.599 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -705.710913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.710913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.710913 (E_RNA) where: Base-Base interactions energy: -464.988 where: short stacking energy: -214.748 Base-Backbone interact. energy: -0.662 local terms energy: -240.061571 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -68.660 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -650.479443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.479443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.479443 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -182.596 Base-Backbone interact. energy: -1.350 local terms energy: -219.205471 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -46.707 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -589.164902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164902 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.773 local terms energy: -199.287172 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -537.150949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150949 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.776 local terms energy: -195.364428 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -41.630 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -545.171080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.171080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171080 (E_RNA) where: Base-Base interactions energy: -344.686 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.554 local terms energy: -199.931980 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -34.883 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -418.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.768457 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.676 local terms energy: -155.468739 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -238.509126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.509126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.509126 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -43.093 Base-Backbone interact. energy: -0.493 local terms energy: -124.431036 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: 10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -211.642039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.642039 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.362 local terms energy: -126.714773 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -206.512160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.512160 (E_RNA) where: Base-Base interactions energy: -78.402 where: short stacking energy: -54.226 Base-Backbone interact. energy: -1.264 local terms energy: -126.845578 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -18.254 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -705.361726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.361726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.361726 (E_RNA) where: Base-Base interactions energy: -462.835 where: short stacking energy: -192.042 Base-Backbone interact. energy: -0.615 local terms energy: -241.911105 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -59.649 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -685.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.351758 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -214.474 Base-Backbone interact. energy: -1.673 local terms energy: -228.247107 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -608.806808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806808 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.278 local terms energy: -207.492641 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -634.717325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.717325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.717325 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.298 local terms energy: -207.213911 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -564.610848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610848 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.923 local terms energy: -188.683762 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -569.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086281 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.640 local terms energy: -201.281286 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.339712 (E_RNA) where: Base-Base interactions energy: -282.721 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.944 local terms energy: -152.674958 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -249.536244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.536244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.536244 (E_RNA) where: Base-Base interactions energy: -100.755 where: short stacking energy: -72.666 Base-Backbone interact. energy: 0.729 local terms energy: -149.510487 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.398 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -206.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.931904 (E_RNA) where: Base-Base interactions energy: -75.898 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.617 local terms energy: -130.416492 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -0.460 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -202.057263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.057263 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -54.805 Base-Backbone interact. energy: 0.350 local terms energy: -127.212445 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -721.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.740216 (E_RNA) where: Base-Base interactions energy: -482.797 where: short stacking energy: -204.332 Base-Backbone interact. energy: -0.573 local terms energy: -238.370152 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -658.973604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.973604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.973604 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.065 local terms energy: -232.776874 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -627.077934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.077934 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.297 local terms energy: -221.845946 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -635.249795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.249795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.249795 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.679 local terms energy: -186.072702 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -568.432756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432756 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -165.064 Base-Backbone interact. energy: 1.479 local terms energy: -204.025494 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -570.311767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311767 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.495 local terms energy: -201.169886 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -389.333038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333038 (E_RNA) where: Base-Base interactions energy: -226.705 where: short stacking energy: -110.060 Base-Backbone interact. energy: 0.168 local terms energy: -162.795856 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -13.999 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -270.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.548018 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.686 local terms energy: -130.479975 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -18.090 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -201.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.945601 (E_RNA) where: Base-Base interactions energy: -70.002 where: short stacking energy: -52.351 Base-Backbone interact. energy: 0.172 local terms energy: -132.116053 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -18.533 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -194.989394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.989394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.989394 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.522 local terms energy: -130.460877 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -27.487 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -724.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.771788 (E_RNA) where: Base-Base interactions energy: -489.270 where: short stacking energy: -200.038 Base-Backbone interact. energy: 1.141 local terms energy: -236.642457 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -59.131 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -686.928748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.928748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.928748 (E_RNA) where: Base-Base interactions energy: -454.837 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.311 local terms energy: -231.780893 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -58.386 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: 92 Temperature: 1.000000 Total energy: -651.557884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.557884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.557884 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.636 local terms energy: -215.324424 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -51.010 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -617.364684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.364684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.364684 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -168.282 Base-Backbone interact. energy: 0.209 local terms energy: -231.122148 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -560.156532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156532 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -162.663 Base-Backbone interact. energy: -1.484 local terms energy: -200.481821 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -537.651843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651843 (E_RNA) where: Base-Base interactions energy: -326.603 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.295 local terms energy: -210.753872 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -52.838 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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -403.816625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.816625 (E_RNA) where: Base-Base interactions energy: -229.840 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.614 local terms energy: -173.363325 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -36.801 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: 92 Temperature: 1.250000 Total energy: -276.828696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.828696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.828696 (E_RNA) where: Base-Base interactions energy: -131.733 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.128 local terms energy: -144.967637 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -194.434508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.434508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.434508 (E_RNA) where: Base-Base interactions energy: -68.685 where: short stacking energy: -52.264 Base-Backbone interact. energy: 0.701 local terms energy: -126.450985 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -228.373780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.373780 (E_RNA) where: Base-Base interactions energy: -119.082 where: short stacking energy: -46.427 Base-Backbone interact. energy: 0.388 local terms energy: -109.679147 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: 7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -733.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.345745 (E_RNA) where: Base-Base interactions energy: -499.319 where: short stacking energy: -188.769 Base-Backbone interact. energy: -2.053 local terms energy: -231.973702 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -57.013 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -702.506773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.506773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.506773 (E_RNA) where: Base-Base interactions energy: -476.021 where: short stacking energy: -207.660 Base-Backbone interact. energy: 0.688 local terms energy: -227.173987 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -644.384089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.384089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.384089 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -173.688 Base-Backbone interact. energy: 1.799 local terms energy: -203.289463 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -44.403 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -597.468954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468954 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -174.936 Base-Backbone interact. energy: -1.230 local terms energy: -217.369988 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -61.200 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -583.126509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126509 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.580 local terms energy: -188.427242 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -530.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393033 (E_RNA) where: Base-Base interactions energy: -334.858 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.440 local terms energy: -195.095751 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -32.708 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -364.379661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.379661 (E_RNA) where: Base-Base interactions energy: -204.467 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.128 local terms energy: -159.784794 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -20.918 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -280.504181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.504181 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.592 local terms energy: -151.186146 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -201.975067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.975067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.975067 (E_RNA) where: Base-Base interactions energy: -67.963 where: short stacking energy: -59.719 Base-Backbone interact. energy: -1.565 local terms energy: -132.447042 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -186.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.569755 (E_RNA) where: Base-Base interactions energy: -60.109 where: short stacking energy: -51.385 Base-Backbone interact. energy: -1.023 local terms energy: -125.437835 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -741.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.516045 (E_RNA) where: Base-Base interactions energy: -505.955 where: short stacking energy: -224.397 Base-Backbone interact. energy: 1.586 local terms energy: -237.146909 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -687.939897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.939897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.939897 (E_RNA) where: Base-Base interactions energy: -464.370 where: short stacking energy: -207.556 Base-Backbone interact. energy: -0.957 local terms energy: -222.612808 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -31.550 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -638.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.561206 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.485 local terms energy: -222.963989 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -630.071589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.071589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.071589 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -168.758 Base-Backbone interact. energy: 0.364 local terms energy: -209.904211 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -584.150394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150394 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.201 local terms energy: -201.715396 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -507.712767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712767 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -124.891 Base-Backbone interact. energy: -1.368 local terms energy: -193.245403 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -395.152263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152263 (E_RNA) where: Base-Base interactions energy: -224.730 where: short stacking energy: -96.993 Base-Backbone interact. energy: 1.257 local terms energy: -171.678387 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -278.232851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.232851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.232851 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.263 local terms energy: -143.189158 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -217.486985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486985 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.380 local terms energy: -130.779970 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -188.622576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.622576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.622576 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -56.017 Base-Backbone interact. energy: -1.193 local terms energy: -120.429576 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -749.955380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.955380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.955380 (E_RNA) where: Base-Base interactions energy: -507.532 where: short stacking energy: -213.483 Base-Backbone interact. energy: -0.098 local terms energy: -242.325882 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -66.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -697.016313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.016313 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.036 local terms energy: -226.229075 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -629.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.365721 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -183.152 Base-Backbone interact. energy: -1.582 local terms energy: -242.970979 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -41.067 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -639.845037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.845037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.845037 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.737 local terms energy: -212.849266 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -46.317 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -597.269740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269740 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -173.626 Base-Backbone interact. energy: 0.051 local terms energy: -225.711208 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -539.813388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813388 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -141.663 Base-Backbone interact. energy: 0.556 local terms energy: -205.646941 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -41.320 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -427.019974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.019974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.019974 (E_RNA) where: Base-Base interactions energy: -279.348 where: short stacking energy: -122.628 Base-Backbone interact. energy: -2.423 local terms energy: -145.248754 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -221.988969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.988969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.988969 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -66.005 Base-Backbone interact. energy: -1.497 local terms energy: -127.931167 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -220.709222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709222 (E_RNA) where: Base-Base interactions energy: -71.945 where: short stacking energy: -45.234 Base-Backbone interact. energy: 0.118 local terms energy: -148.881999 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -185.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.695537 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -52.864 Base-Backbone interact. energy: 1.696 local terms energy: -131.740662 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -738.175485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.175485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.175485 (E_RNA) where: Base-Base interactions energy: -495.183 where: short stacking energy: -200.273 Base-Backbone interact. energy: 1.290 local terms energy: -244.283140 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -55.159 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -680.164198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.164198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.164198 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -211.833 Base-Backbone interact. energy: -0.122 local terms energy: -213.268009 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -656.810630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.810630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.810630 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.306 local terms energy: -220.169838 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -30.306 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -591.815252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815252 (E_RNA) where: Base-Base interactions energy: -383.035 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.709 local terms energy: -208.071823 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -585.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063647 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -172.552 Base-Backbone interact. energy: -1.287 local terms energy: -212.741374 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -49.402 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -508.689213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689213 (E_RNA) where: Base-Base interactions energy: -314.431 where: short stacking energy: -149.404 Base-Backbone interact. energy: 1.348 local terms energy: -195.606947 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -402.611474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.611474 (E_RNA) where: Base-Base interactions energy: -241.380 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.121 local terms energy: -161.110138 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -236.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.986706 (E_RNA) where: Base-Base interactions energy: -97.172 where: short stacking energy: -61.808 Base-Backbone interact. energy: 0.659 local terms energy: -140.474513 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -30.868 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -209.052591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.052591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.052591 (E_RNA) where: Base-Base interactions energy: -77.732 where: short stacking energy: -58.144 Base-Backbone interact. energy: 1.065 local terms energy: -132.385762 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -258.026413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.026413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.026413 (E_RNA) where: Base-Base interactions energy: -111.329 where: short stacking energy: -57.744 Base-Backbone interact. energy: 0.276 local terms energy: -146.973355 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.474 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -733.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.574395 (E_RNA) where: Base-Base interactions energy: -492.806 where: short stacking energy: -205.199 Base-Backbone interact. energy: -0.638 local terms energy: -240.130502 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -30.720 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -691.081526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.081526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.081526 (E_RNA) where: Base-Base interactions energy: -458.227 where: short stacking energy: -197.690 Base-Backbone interact. energy: -1.119 local terms energy: -231.735623 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -663.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.879162 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -174.653 Base-Backbone interact. energy: 0.025 local terms energy: -216.108422 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -604.402214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402214 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -181.383 Base-Backbone interact. energy: -0.470 local terms energy: -221.678172 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -55.472 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -581.209516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209516 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -166.567 Base-Backbone interact. energy: 1.509 local terms energy: -200.173294 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -50.470 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333763 (E_RNA) where: Base-Base interactions energy: -334.965 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.397 local terms energy: -175.971866 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -394.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.700932 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -109.769 Base-Backbone interact. energy: -1.190 local terms energy: -160.959658 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -215.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393363 (E_RNA) where: Base-Base interactions energy: -96.324 where: short stacking energy: -71.587 Base-Backbone interact. energy: 1.480 local terms energy: -120.549290 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -9.931 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -240.601681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.601681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.601681 (E_RNA) where: Base-Base interactions energy: -102.761 where: short stacking energy: -54.875 Base-Backbone interact. energy: 0.841 local terms energy: -138.681488 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 3.637 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -186.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.781446 (E_RNA) where: Base-Base interactions energy: -62.435 where: short stacking energy: -57.403 Base-Backbone interact. energy: -0.685 local terms energy: -123.662236 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: 9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -742.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035213 (E_RNA) where: Base-Base interactions energy: -510.212 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.594 local terms energy: -231.229486 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -689.346538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.346538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.346538 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -192.645 Base-Backbone interact. energy: -1.133 local terms energy: -228.607101 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -652.059143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.059143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.059143 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -177.397 Base-Backbone interact. energy: -0.280 local terms energy: -224.887343 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -586.306699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306699 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.183 local terms energy: -227.351919 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -573.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002305 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -167.398 Base-Backbone interact. energy: -1.006 local terms energy: -201.593709 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -33.553 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -504.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.531331 (E_RNA) where: Base-Base interactions energy: -309.916 where: short stacking energy: -157.739 Base-Backbone interact. energy: -1.526 local terms energy: -193.088630 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -31.483 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -410.852735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.852735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.852735 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.812 local terms energy: -155.207789 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -217.231836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.231836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.231836 (E_RNA) where: Base-Base interactions energy: -82.044 where: short stacking energy: -52.967 Base-Backbone interact. energy: -1.817 local terms energy: -133.371228 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -231.952485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.952485 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -58.277 Base-Backbone interact. energy: -0.217 local terms energy: -130.644506 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: 7.157 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -196.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.282321 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.300 local terms energy: -133.470054 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -741.134458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.134458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.134458 (E_RNA) where: Base-Base interactions energy: -481.855 where: short stacking energy: -208.026 Base-Backbone interact. energy: -0.043 local terms energy: -259.236759 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -70.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -686.856635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.856635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.856635 (E_RNA) where: Base-Base interactions energy: -460.319 where: short stacking energy: -195.924 Base-Backbone interact. energy: -0.383 local terms energy: -226.154845 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -649.097140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.097140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.097140 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -195.264 Base-Backbone interact. energy: 0.456 local terms energy: -207.903054 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -56.936 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -630.989649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.989649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.989649 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -200.896 Base-Backbone interact. energy: -0.048 local terms energy: -222.950139 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -68.223 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -557.409829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409829 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.667 local terms energy: -207.332206 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -45.516 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -493.819039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819039 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.923 local terms energy: -183.496854 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -25.464 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -427.563867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.563867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.563867 (E_RNA) where: Base-Base interactions energy: -260.193 where: short stacking energy: -117.917 Base-Backbone interact. energy: 1.368 local terms energy: -168.738385 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -208.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332705 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -53.540 Base-Backbone interact. energy: 10.224 local terms energy: -129.876574 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -214.980972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.980972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.980972 (E_RNA) where: Base-Base interactions energy: -74.648 where: short stacking energy: -69.561 Base-Backbone interact. energy: 1.482 local terms energy: -141.815066 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -185.241085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.241085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.241085 (E_RNA) where: Base-Base interactions energy: -81.784 where: short stacking energy: -62.857 Base-Backbone interact. energy: -1.052 local terms energy: -102.405881 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -13.247 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -739.202704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.202704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.202704 (E_RNA) where: Base-Base interactions energy: -503.722 where: short stacking energy: -210.275 Base-Backbone interact. energy: 0.734 local terms energy: -236.214661 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -679.372419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.372419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.372419 (E_RNA) where: Base-Base interactions energy: -450.204 where: short stacking energy: -203.252 Base-Backbone interact. energy: -1.565 local terms energy: -227.604070 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -640.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.634411 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.644 local terms energy: -209.255479 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -625.928937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.928937 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.097 local terms energy: -228.194303 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -33.186 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -595.295571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295571 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.721 local terms energy: -221.490117 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -498.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767715 (E_RNA) where: Base-Base interactions energy: -301.088 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.817 local terms energy: -196.862479 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -416.593138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.593138 (E_RNA) where: Base-Base interactions energy: -245.897 where: short stacking energy: -98.317 Base-Backbone interact. energy: -2.149 local terms energy: -168.547291 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -16.126 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -251.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.632588 (E_RNA) where: Base-Base interactions energy: -105.492 where: short stacking energy: -86.744 Base-Backbone interact. energy: 0.139 local terms energy: -146.279579 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.253 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -204.140972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.140972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.140972 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -67.140 Base-Backbone interact. energy: 1.262 local terms energy: -130.930607 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -205.908619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908619 (E_RNA) where: Base-Base interactions energy: -64.468 where: short stacking energy: -43.674 Base-Backbone interact. energy: -1.125 local terms energy: -140.316294 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -0.177 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -719.395971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.395971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.395971 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -206.528 Base-Backbone interact. energy: -1.107 local terms energy: -239.344949 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -58.716 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -678.042443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.042443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.042443 (E_RNA) where: Base-Base interactions energy: -458.120 where: short stacking energy: -175.483 Base-Backbone interact. energy: -1.017 local terms energy: -218.905791 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -45.691 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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -661.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.097143 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -194.366 Base-Backbone interact. energy: -0.483 local terms energy: -209.464022 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -54.353 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -595.803407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803407 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -169.057 Base-Backbone interact. energy: 0.168 local terms energy: -202.879394 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -44.573 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -573.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494432 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.725 local terms energy: -198.223575 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -492.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780661 (E_RNA) where: Base-Base interactions energy: -306.487 where: short stacking energy: -141.443 Base-Backbone interact. energy: -1.293 local terms energy: -185.000315 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -437.594124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594124 (E_RNA) where: Base-Base interactions energy: -283.532 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.636 local terms energy: -153.426428 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -255.952428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.952428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.952428 (E_RNA) where: Base-Base interactions energy: -115.921 where: short stacking energy: -70.824 Base-Backbone interact. energy: 1.897 local terms energy: -141.928575 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -228.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.614371 (E_RNA) where: Base-Base interactions energy: -78.173 where: short stacking energy: -68.580 Base-Backbone interact. energy: 0.406 local terms energy: -150.847307 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.501 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -215.386690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.386690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.386690 (E_RNA) where: Base-Base interactions energy: -84.521 where: short stacking energy: -58.421 Base-Backbone interact. energy: 2.623 local terms energy: -133.489110 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -698.207669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.207669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.207669 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -193.905 Base-Backbone interact. energy: -1.592 local terms energy: -226.491984 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -55.520 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -696.391472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.391472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.391472 (E_RNA) where: Base-Base interactions energy: -456.035 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.595 local terms energy: -239.761675 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -655.168582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.168582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.168582 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -196.999 Base-Backbone interact. energy: -2.150 local terms energy: -213.158834 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -55.799 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -608.047730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047730 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -184.253 Base-Backbone interact. energy: -1.448 local terms energy: -212.796470 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -66.888 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -586.665427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665427 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.296 local terms energy: -203.345281 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -488.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761719 (E_RNA) where: Base-Base interactions energy: -308.970 where: short stacking energy: -131.498 Base-Backbone interact. energy: 1.376 local terms energy: -181.167446 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -36.285 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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -425.732621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.732621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.732621 (E_RNA) where: Base-Base interactions energy: -248.470 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.499 local terms energy: -176.763931 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -25.575 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -311.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062650 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.820 local terms energy: -139.047635 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.553 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -221.987768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.987768 (E_RNA) where: Base-Base interactions energy: -95.777 where: short stacking energy: -60.706 Base-Backbone interact. energy: 2.683 local terms energy: -128.893815 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: 1.662 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: 102 Temperature: 1.350000 Total energy: -196.584052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.584052 (E_RNA) where: Base-Base interactions energy: -68.323 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.651 local terms energy: -127.609913 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -686.024023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.024023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.024023 (E_RNA) where: Base-Base interactions energy: -462.574 where: short stacking energy: -183.706 Base-Backbone interact. energy: -1.080 local terms energy: -222.370819 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -687.196131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.196131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.196131 (E_RNA) where: Base-Base interactions energy: -472.568 where: short stacking energy: -186.402 Base-Backbone interact. energy: -0.240 local terms energy: -214.387902 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -26.553 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -646.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.719526 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -172.612 Base-Backbone interact. energy: -1.506 local terms energy: -214.094477 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -575.711219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711219 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -171.814 Base-Backbone interact. energy: 1.323 local terms energy: -200.313523 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -565.473253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473253 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.143 local terms energy: -204.852881 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -502.515595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.515595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.515595 (E_RNA) where: Base-Base interactions energy: -321.956 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.970 local terms energy: -179.589230 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -439.553798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.553798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.553798 (E_RNA) where: Base-Base interactions energy: -269.807 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.849 local terms energy: -168.898013 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -16.837 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -355.035080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.035080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.035080 (E_RNA) where: Base-Base interactions energy: -206.779 where: short stacking energy: -92.989 Base-Backbone interact. energy: -1.173 local terms energy: -147.082852 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -184.057802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.057802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.057802 (E_RNA) where: Base-Base interactions energy: -56.239 where: short stacking energy: -33.543 Base-Backbone interact. energy: -1.196 local terms energy: -126.622850 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: 13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -186.725306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.725306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.725306 (E_RNA) where: Base-Base interactions energy: -51.634 where: short stacking energy: -33.786 Base-Backbone interact. energy: 0.627 local terms energy: -135.719281 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: 0.494 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: 104 Temperature: 0.900000 Total energy: -692.514760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.514760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.514760 (E_RNA) where: Base-Base interactions energy: -461.956 where: short stacking energy: -200.265 Base-Backbone interact. energy: -0.274 local terms energy: -230.285555 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -53.139 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -707.788557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.788557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.788557 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -204.595 Base-Backbone interact. energy: 2.303 local terms energy: -237.963601 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -655.031917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.031917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.031917 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -186.702 Base-Backbone interact. energy: 1.285 local terms energy: -230.309595 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -585.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851261 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -165.401 Base-Backbone interact. energy: -1.192 local terms energy: -210.646808 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -592.377774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377774 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -172.075 Base-Backbone interact. energy: 1.146 local terms energy: -209.048617 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -479.159519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.159519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.159519 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -133.118 Base-Backbone interact. energy: 1.610 local terms energy: -176.834916 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -443.372136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.372136 (E_RNA) where: Base-Base interactions energy: -275.655 where: short stacking energy: -125.936 Base-Backbone interact. energy: 1.681 local terms energy: -169.397804 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -346.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.171118 (E_RNA) where: Base-Base interactions energy: -183.179 where: short stacking energy: -81.770 Base-Backbone interact. energy: -1.025 local terms energy: -161.967626 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -27.455 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -193.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.591469 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -55.726 Base-Backbone interact. energy: 0.176 local terms energy: -127.959450 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -193.231337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.231337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.231337 (E_RNA) where: Base-Base interactions energy: -66.590 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.393 local terms energy: -126.247792 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: 13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -689.532526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.532526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.532526 (E_RNA) where: Base-Base interactions energy: -459.059 where: short stacking energy: -191.832 Base-Backbone interact. energy: 0.442 local terms energy: -230.915723 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -687.839327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.839327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.839327 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -195.960 Base-Backbone interact. energy: -0.258 local terms energy: -210.567190 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -682.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171567 (E_RNA) where: Base-Base interactions energy: -453.021 where: short stacking energy: -181.203 Base-Backbone interact. energy: 1.395 local terms energy: -230.545422 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -56.635 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -597.875054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875054 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.299 local terms energy: -204.799505 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -45.682 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -589.084853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084853 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -168.264 Base-Backbone interact. energy: 0.579 local terms energy: -217.287381 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -487.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214157 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.388 local terms energy: -190.538583 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -443.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.744275 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -121.374 Base-Backbone interact. energy: 2.318 local terms energy: -165.935625 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -293.224246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.224246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.224246 (E_RNA) where: Base-Base interactions energy: -142.424 where: short stacking energy: -80.989 Base-Backbone interact. energy: -0.353 local terms energy: -150.446917 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -194.427023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.427023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.427023 (E_RNA) where: Base-Base interactions energy: -77.136 where: short stacking energy: -45.386 Base-Backbone interact. energy: -1.106 local terms energy: -116.185223 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -185.766419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.766419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.766419 (E_RNA) where: Base-Base interactions energy: -62.441 where: short stacking energy: -58.185 Base-Backbone interact. energy: 0.036 local terms energy: -123.361807 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -684.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153442 (E_RNA) where: Base-Base interactions energy: -465.201 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.787 local terms energy: -218.165439 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -667.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.708502 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -197.282 Base-Backbone interact. energy: -0.339 local terms energy: -230.404105 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -682.079181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.079181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.079181 (E_RNA) where: Base-Base interactions energy: -458.341 where: short stacking energy: -199.857 Base-Backbone interact. energy: 1.805 local terms energy: -225.542566 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -615.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.546307 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -191.846 Base-Backbone interact. energy: -0.793 local terms energy: -207.304833 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.572 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -568.771087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771087 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -148.368 Base-Backbone interact. energy: -1.474 local terms energy: -211.875623 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -529.093332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093332 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.347 local terms energy: -186.529095 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -39.383 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -452.558243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.558243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.558243 (E_RNA) where: Base-Base interactions energy: -276.263 where: short stacking energy: -129.291 Base-Backbone interact. energy: 3.928 local terms energy: -180.222459 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -303.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.335598 (E_RNA) where: Base-Base interactions energy: -144.914 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.895 local terms energy: -157.525847 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -205.531905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.531905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.531905 (E_RNA) where: Base-Base interactions energy: -81.749 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.654 local terms energy: -123.128806 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: 1.266 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -186.563180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.563180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.563180 (E_RNA) where: Base-Base interactions energy: -56.827 where: short stacking energy: -39.069 Base-Backbone interact. energy: 0.986 local terms energy: -130.722191 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -687.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.463393 (E_RNA) where: Base-Base interactions energy: -468.634 where: short stacking energy: -187.353 Base-Backbone interact. energy: -0.610 local terms energy: -218.219134 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -688.749328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.749328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.749328 (E_RNA) where: Base-Base interactions energy: -462.442 where: short stacking energy: -201.122 Base-Backbone interact. energy: -1.419 local terms energy: -224.887858 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -28.734 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -689.263946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.263946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263946 (E_RNA) where: Base-Base interactions energy: -456.880 where: short stacking energy: -206.552 Base-Backbone interact. energy: -0.345 local terms energy: -232.039393 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -622.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.771168 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.960 local terms energy: -212.916569 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -602.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957078 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -176.525 Base-Backbone interact. energy: -1.383 local terms energy: -209.821904 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -54.534 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -544.677609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677609 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -136.852 Base-Backbone interact. energy: 1.454 local terms energy: -200.759939 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -39.647 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -431.462240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.462240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462240 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.777 local terms energy: -162.508960 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -234.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336378 (E_RNA) where: Base-Base interactions energy: -107.945 where: short stacking energy: -61.668 Base-Backbone interact. energy: 0.919 local terms energy: -127.310095 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -235.584655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.584655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.584655 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.989 local terms energy: -126.409028 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -190.177641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177641 (E_RNA) where: Base-Base interactions energy: -60.638 where: short stacking energy: -48.371 Base-Backbone interact. energy: 0.644 local terms energy: -130.183997 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: 6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -686.906349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.906349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.906349 (E_RNA) where: Base-Base interactions energy: -469.221 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.407 local terms energy: -217.278115 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -677.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.453851 (E_RNA) where: Base-Base interactions energy: -449.922 where: short stacking energy: -201.751 Base-Backbone interact. energy: -2.865 local terms energy: -224.666055 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -28.281 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -649.083457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.083457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.083457 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -190.678 Base-Backbone interact. energy: -0.139 local terms energy: -204.196959 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -54.912 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: 108 Temperature: 1.050000 Total energy: -612.097204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.097204 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.331 local terms energy: -195.129318 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -624.771926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.771926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771926 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -182.810 Base-Backbone interact. energy: -0.333 local terms energy: -207.106853 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.473034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473034 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -146.120 Base-Backbone interact. energy: 1.000 local terms energy: -179.644954 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -442.057313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.057313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.057313 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.159 local terms energy: -156.660491 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -19.604 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -245.855308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.855308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.855308 (E_RNA) where: Base-Base interactions energy: -95.696 where: short stacking energy: -71.551 Base-Backbone interact. energy: -1.019 local terms energy: -149.140741 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -200.229502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.229502 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.723 local terms energy: -128.470255 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -186.249273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.249273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.249273 (E_RNA) where: Base-Base interactions energy: -66.357 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.272 local terms energy: -119.620393 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -685.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.753969 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -201.692 Base-Backbone interact. energy: -0.943 local terms energy: -232.303050 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -56.045 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: 109 Temperature: 0.950000 Total energy: -685.333897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.333897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.333897 (E_RNA) where: Base-Base interactions energy: -461.373 where: short stacking energy: -190.009 Base-Backbone interact. energy: -0.991 local terms energy: -222.970307 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -671.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.756341 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -200.930 Base-Backbone interact. energy: -0.782 local terms energy: -221.596376 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -627.882839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.882839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.882839 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -176.836 Base-Backbone interact. energy: 0.376 local terms energy: -208.450287 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -581.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878272 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -184.502 Base-Backbone interact. energy: -0.340 local terms energy: -185.429757 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -477.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.255679 (E_RNA) where: Base-Base interactions energy: -300.548 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.612 local terms energy: -176.095342 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -22.393 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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -443.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190369 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -130.786 Base-Backbone interact. energy: 1.416 local terms energy: -180.761609 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -212.958557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.958557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.958557 (E_RNA) where: Base-Base interactions energy: -60.842 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.293 local terms energy: -151.823887 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: 5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -209.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.550424 (E_RNA) where: Base-Base interactions energy: -87.050 where: short stacking energy: -79.536 Base-Backbone interact. energy: 0.300 local terms energy: -122.800113 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -209.584239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584239 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -76.037 Base-Backbone interact. energy: -1.343 local terms energy: -127.171512 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -704.952852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.952852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.952852 (E_RNA) where: Base-Base interactions energy: -476.334 where: short stacking energy: -192.611 Base-Backbone interact. energy: -1.605 local terms energy: -227.014312 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -689.108247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.108247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.108247 (E_RNA) where: Base-Base interactions energy: -465.017 where: short stacking energy: -205.816 Base-Backbone interact. energy: -0.444 local terms energy: -223.646666 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -676.356163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.356163 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -200.729 Base-Backbone interact. energy: 2.408 local terms energy: -238.466619 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -656.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.926420 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -188.919 Base-Backbone interact. energy: -1.197 local terms energy: -212.627984 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -562.208762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208762 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.379 local terms energy: -198.160301 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -29.868 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -506.636798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.636798 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.449 local terms energy: -163.173917 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -439.314826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.314826 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -119.695 Base-Backbone interact. energy: -1.164 local terms energy: -173.155943 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -18.936 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: 110 Temperature: 1.250000 Total energy: -214.313018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.313018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.313018 (E_RNA) where: Base-Base interactions energy: -77.937 where: short stacking energy: -74.557 Base-Backbone interact. energy: 1.498 local terms energy: -137.873872 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -224.268224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.268224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.268224 (E_RNA) where: Base-Base interactions energy: -87.589 where: short stacking energy: -73.300 Base-Backbone interact. energy: -1.289 local terms energy: -135.390274 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: 3.860 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -221.502543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.502543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.502543 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.279 local terms energy: -130.035279 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -701.248397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.248397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.248397 (E_RNA) where: Base-Base interactions energy: -467.552 where: short stacking energy: -206.382 Base-Backbone interact. energy: -0.486 local terms energy: -233.210338 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -35.635 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -668.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.236238 (E_RNA) where: Base-Base interactions energy: -448.729 where: short stacking energy: -196.589 Base-Backbone interact. energy: 0.539 local terms energy: -220.046215 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -663.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.929180 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.670 local terms energy: -215.461674 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -56.937 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -640.658391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.658391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.658391 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.389 local terms energy: -214.009307 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -23.654 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -566.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239448 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -171.286 Base-Backbone interact. energy: 0.967 local terms energy: -213.053584 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -490.532092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.532092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532092 (E_RNA) where: Base-Base interactions energy: -318.079 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.483 local terms energy: -171.969992 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.204 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -413.892953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.892953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.892953 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -117.628 Base-Backbone interact. energy: -1.068 local terms energy: -161.539538 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -21.859 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -250.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.922524 (E_RNA) where: Base-Base interactions energy: -108.985 where: short stacking energy: -65.972 Base-Backbone interact. energy: -1.377 local terms energy: -140.560168 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -3.065 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -210.482908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.482908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482908 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.781 local terms energy: -144.490674 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -191.555244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.555244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.555244 (E_RNA) where: Base-Base interactions energy: -74.516 where: short stacking energy: -46.928 Base-Backbone interact. energy: -1.509 local terms energy: -115.529813 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: 15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -698.231981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.231981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.231981 (E_RNA) where: Base-Base interactions energy: -474.843 where: short stacking energy: -191.641 Base-Backbone interact. energy: -0.953 local terms energy: -222.435664 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -52.216 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -675.598089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.598089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.598089 (E_RNA) where: Base-Base interactions energy: -459.585 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.713 local terms energy: -215.300665 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -55.896 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -679.773312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.773312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.773312 (E_RNA) where: Base-Base interactions energy: -462.306 where: short stacking energy: -196.349 Base-Backbone interact. energy: -0.099 local terms energy: -217.368114 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -54.892 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -631.017451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.017451 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -188.944 Base-Backbone interact. energy: 2.724 local terms energy: -197.865145 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -526.274514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274514 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -134.189 Base-Backbone interact. energy: 3.914 local terms energy: -189.252293 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -547.636100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636100 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -157.318 Base-Backbone interact. energy: 0.418 local terms energy: -182.715327 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -436.817097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817097 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.981 local terms energy: -189.620493 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -232.049255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.049255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.049255 (E_RNA) where: Base-Base interactions energy: -85.792 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.428 local terms energy: -145.829001 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -194.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.538133 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.198 local terms energy: -130.117991 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -199.469131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469131 (E_RNA) where: Base-Base interactions energy: -90.244 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.015 local terms energy: -109.210291 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: 12.814 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -684.537751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.537751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.537751 (E_RNA) where: Base-Base interactions energy: -459.984 where: short stacking energy: -201.427 Base-Backbone interact. energy: 4.631 local terms energy: -229.184443 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -688.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.802765 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -192.457 Base-Backbone interact. energy: 0.845 local terms energy: -234.249823 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -664.211839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.211839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.211839 (E_RNA) where: Base-Base interactions energy: -458.442 where: short stacking energy: -176.787 Base-Backbone interact. energy: 0.693 local terms energy: -206.463022 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -20.234 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -631.878063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.878063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.878063 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -173.596 Base-Backbone interact. energy: -1.043 local terms energy: -205.954618 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -499.726576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.726576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726576 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -143.350 Base-Backbone interact. energy: 0.452 local terms energy: -169.989830 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -25.613 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -508.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.234830 (E_RNA) where: Base-Base interactions energy: -317.399 where: short stacking energy: -137.496 Base-Backbone interact. energy: -2.019 local terms energy: -188.817713 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -399.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.330298 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -113.767 Base-Backbone interact. energy: -1.445 local terms energy: -149.760436 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -217.072753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.072753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072753 (E_RNA) where: Base-Base interactions energy: -78.344 where: short stacking energy: -76.055 Base-Backbone interact. energy: 0.957 local terms energy: -139.685408 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -220.800980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.800980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.800980 (E_RNA) where: Base-Base interactions energy: -92.657 where: short stacking energy: -44.708 Base-Backbone interact. energy: -1.084 local terms energy: -127.060675 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: 9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -183.430610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.430610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430610 (E_RNA) where: Base-Base interactions energy: -58.657 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.618 local terms energy: -124.155630 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -716.749184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.749184 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -201.049 Base-Backbone interact. energy: -0.851 local terms energy: -238.274855 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -667.514766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.514766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.514766 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -198.358 Base-Backbone interact. energy: -0.906 local terms energy: -226.157113 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -56.490 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -670.238655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.238655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.238655 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -185.690 Base-Backbone interact. energy: -1.076 local terms energy: -197.668480 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -635.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.945721 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -153.880 Base-Backbone interact. energy: 1.040 local terms energy: -190.172377 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -540.303830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303830 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -133.450 Base-Backbone interact. energy: -1.052 local terms energy: -202.294251 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -505.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.571876 (E_RNA) where: Base-Base interactions energy: -298.311 where: short stacking energy: -134.216 Base-Backbone interact. energy: -1.587 local terms energy: -205.674248 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -32.630 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -356.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842141 (E_RNA) where: Base-Base interactions energy: -208.145 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.510 local terms energy: -148.187155 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -11.961 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -212.794954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.794954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.794954 (E_RNA) where: Base-Base interactions energy: -87.118 where: short stacking energy: -63.248 Base-Backbone interact. energy: -1.359 local terms energy: -124.318157 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -10.855 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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -224.399113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.399113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399113 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -60.737 Base-Backbone interact. energy: 0.287 local terms energy: -155.983430 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -221.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.727995 (E_RNA) where: Base-Base interactions energy: -66.074 where: short stacking energy: -51.688 Base-Backbone interact. energy: -1.638 local terms energy: -154.016217 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -6.300 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -720.902437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902437 (E_RNA) where: Base-Base interactions energy: -487.358 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.667 local terms energy: -232.877887 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -676.312769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.312769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.312769 (E_RNA) where: Base-Base interactions energy: -453.636 where: short stacking energy: -190.004 Base-Backbone interact. energy: -0.550 local terms energy: -222.126195 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -28.122 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -680.796611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.796611 (E_RNA) where: Base-Base interactions energy: -456.271 where: short stacking energy: -196.451 Base-Backbone interact. energy: -0.856 local terms energy: -223.669658 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -630.961950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.961950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961950 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -173.708 Base-Backbone interact. energy: -2.442 local terms energy: -214.968885 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -565.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437272 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -166.977 Base-Backbone interact. energy: -1.015 local terms energy: -175.579751 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -40.816 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: 115 Temperature: 1.150000 Total energy: -506.974023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974023 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.008 local terms energy: -184.951543 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -352.171186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.171186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.171186 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -95.778 Base-Backbone interact. energy: 0.866 local terms energy: -153.686038 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -257.842445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.842445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.842445 (E_RNA) where: Base-Base interactions energy: -109.662 where: short stacking energy: -91.911 Base-Backbone interact. energy: -1.396 local terms energy: -146.784989 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -213.709261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.709261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.709261 (E_RNA) where: Base-Base interactions energy: -82.982 where: short stacking energy: -73.247 Base-Backbone interact. energy: -1.126 local terms energy: -129.601072 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -190.701419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.701419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.701419 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -43.217 Base-Backbone interact. energy: 0.403 local terms energy: -111.927213 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: 10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -726.083848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.083848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.083848 (E_RNA) where: Base-Base interactions energy: -489.214 where: short stacking energy: -202.556 Base-Backbone interact. energy: 0.885 local terms energy: -237.754895 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -677.039151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.039151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.039151 (E_RNA) where: Base-Base interactions energy: -450.385 where: short stacking energy: -205.764 Base-Backbone interact. energy: 0.087 local terms energy: -226.741233 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -62.507 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -678.571418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.571418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.571418 (E_RNA) where: Base-Base interactions energy: -455.877 where: short stacking energy: -191.223 Base-Backbone interact. energy: -0.761 local terms energy: -221.933767 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -51.446 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -627.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.589288 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -157.628 Base-Backbone interact. energy: -2.347 local terms energy: -206.704494 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -557.788367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788367 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.641 local terms energy: -184.318243 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -502.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.339099 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -135.799 Base-Backbone interact. energy: 0.397 local terms energy: -174.476655 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -379.708800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708800 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -102.702 Base-Backbone interact. energy: -1.647 local terms energy: -170.189958 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -20.845 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: 116 Temperature: 1.250000 Total energy: -233.696033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696033 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -57.505 Base-Backbone interact. energy: 0.152 local terms energy: -161.006667 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -200.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.283950 (E_RNA) where: Base-Base interactions energy: -69.792 where: short stacking energy: -65.825 Base-Backbone interact. energy: -1.427 local terms energy: -129.065090 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -208.924102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924102 (E_RNA) where: Base-Base interactions energy: -96.486 where: short stacking energy: -53.819 Base-Backbone interact. energy: -0.494 local terms energy: -111.943662 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: 9.621 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -723.173091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.173091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.173091 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -191.841 Base-Backbone interact. energy: 1.339 local terms energy: -237.407199 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -688.479719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.479719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.479719 (E_RNA) where: Base-Base interactions energy: -461.773 where: short stacking energy: -208.610 Base-Backbone interact. energy: -1.427 local terms energy: -225.279902 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -646.871259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.871259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.871259 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.123 local terms energy: -223.246425 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -598.986439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986439 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.347 local terms energy: -214.772834 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -46.366 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: 117 Temperature: 1.100000 Total energy: -594.743854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743854 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.943 local terms energy: -174.810769 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -510.441378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.441378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.441378 (E_RNA) where: Base-Base interactions energy: -333.102 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.404 local terms energy: -176.935848 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -320.907065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.907065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.907065 (E_RNA) where: Base-Base interactions energy: -163.143 where: short stacking energy: -84.727 Base-Backbone interact. energy: 0.027 local terms energy: -157.790413 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -7.405 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -220.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.890637 (E_RNA) where: Base-Base interactions energy: -81.085 where: short stacking energy: -76.706 Base-Backbone interact. energy: -1.367 local terms energy: -138.438751 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -236.358897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.358897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.358897 (E_RNA) where: Base-Base interactions energy: -105.237 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.305 local terms energy: -130.816524 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -225.948280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.948280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.948280 (E_RNA) where: Base-Base interactions energy: -105.662 where: short stacking energy: -63.606 Base-Backbone interact. energy: 0.468 local terms energy: -120.753820 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -737.994046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.994046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.994046 (E_RNA) where: Base-Base interactions energy: -499.029 where: short stacking energy: -201.600 Base-Backbone interact. energy: -0.323 local terms energy: -238.642303 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -682.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.545695 (E_RNA) where: Base-Base interactions energy: -465.949 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.799 local terms energy: -215.797610 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -62.227 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: 118 Temperature: 1.000000 Total energy: -671.516712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.516712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.516712 (E_RNA) where: Base-Base interactions energy: -451.992 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.509 local terms energy: -219.015246 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -57.874 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065602 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -179.973 Base-Backbone interact. energy: -0.141 local terms energy: -212.395076 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -603.929614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929614 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -159.068 Base-Backbone interact. energy: -1.030 local terms energy: -197.732936 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -41.777 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -497.916473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.916473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916473 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.184 local terms energy: -186.979335 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -37.413 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -349.832610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.832610 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.919 local terms energy: -142.274423 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -17.131 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -219.482838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.482838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.482838 (E_RNA) where: Base-Base interactions energy: -83.961 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.808 local terms energy: -134.713679 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -206.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.397553 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -46.133 Base-Backbone interact. energy: -3.060 local terms energy: -148.089443 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -234.682292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.682292 (E_RNA) where: Base-Base interactions energy: -116.888 where: short stacking energy: -69.141 Base-Backbone interact. energy: -1.032 local terms energy: -116.762455 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -731.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.051396 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -201.283 Base-Backbone interact. energy: -0.725 local terms energy: -227.180000 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -690.848595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.848595 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -201.306 Base-Backbone interact. energy: -0.276 local terms energy: -233.946937 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -669.916346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.916346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.916346 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -193.406 Base-Backbone interact. energy: -0.638 local terms energy: -221.569919 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -635.714606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.714606 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -183.401 Base-Backbone interact. energy: -1.439 local terms energy: -205.253518 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -552.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973188 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -154.756 Base-Backbone interact. energy: -1.077 local terms energy: -196.867552 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -485.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475982 (E_RNA) where: Base-Base interactions energy: -296.646 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.223 local terms energy: -188.607066 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -37.185 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -373.544887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.544887 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -110.371 Base-Backbone interact. energy: -1.703 local terms energy: -174.866936 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -226.486667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486667 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.611 local terms energy: -140.885655 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -29.539 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -207.576091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.576091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.576091 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -70.464 Base-Backbone interact. energy: 2.854 local terms energy: -130.871744 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -247.089972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.089972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089972 (E_RNA) where: Base-Base interactions energy: -109.188 where: short stacking energy: -71.102 Base-Backbone interact. energy: 0.281 local terms energy: -138.183082 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -8.050 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -710.572036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.572036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.572036 (E_RNA) where: Base-Base interactions energy: -483.500 where: short stacking energy: -199.167 Base-Backbone interact. energy: 4.806 local terms energy: -231.878215 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -694.547049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.547049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.547049 (E_RNA) where: Base-Base interactions energy: -470.414 where: short stacking energy: -197.741 Base-Backbone interact. energy: -0.778 local terms energy: -223.355013 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -55.308 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -689.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223686 (E_RNA) where: Base-Base interactions energy: -479.017 where: short stacking energy: -200.678 Base-Backbone interact. energy: -1.256 local terms energy: -208.950219 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -59.021 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -625.895193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.895193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.895193 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -166.751 Base-Backbone interact. energy: 0.007 local terms energy: -204.376909 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -490.839111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.839111 (E_RNA) where: Base-Base interactions energy: -311.924 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.520 local terms energy: -178.395087 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -25.952 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -547.287129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287129 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.118 local terms energy: -201.952904 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -321.536631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.536631 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -103.694 Base-Backbone interact. energy: 0.458 local terms energy: -162.920586 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -12.348 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -322.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.313139 (E_RNA) where: Base-Base interactions energy: -153.125 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.619 local terms energy: -168.569551 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -244.878754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.878754 (E_RNA) where: Base-Base interactions energy: -98.541 where: short stacking energy: -55.327 Base-Backbone interact. energy: -2.787 local terms energy: -143.550878 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -182.460656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.460656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460656 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -50.064 Base-Backbone interact. energy: -1.122 local terms energy: -129.383473 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -15.898 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -730.918913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.918913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.918913 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -203.744 Base-Backbone interact. energy: 2.122 local terms energy: -233.671870 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -62.549 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -695.693456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.693456 (E_RNA) where: Base-Base interactions energy: -468.276 where: short stacking energy: -188.658 Base-Backbone interact. energy: 0.689 local terms energy: -228.106698 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -63.632 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -665.070095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.070095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.070095 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -190.554 Base-Backbone interact. energy: -1.839 local terms energy: -218.284212 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -615.398059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.398059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398059 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.392 local terms energy: -216.748412 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -515.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310709 (E_RNA) where: Base-Base interactions energy: -339.066 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.151 local terms energy: -176.093673 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -520.364693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364693 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -142.946 Base-Backbone interact. energy: 0.935 local terms energy: -179.589015 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -314.024428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.024428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024428 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -103.832 Base-Backbone interact. energy: 1.105 local terms energy: -157.092186 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -17.681 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -338.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.012926 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -96.686 Base-Backbone interact. energy: 0.606 local terms energy: -145.964691 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -12.630 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -210.037561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.037561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.037561 (E_RNA) where: Base-Base interactions energy: -68.694 where: short stacking energy: -53.874 Base-Backbone interact. energy: -0.746 local terms energy: -140.597551 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -201.680725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.680725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.680725 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -45.623 Base-Backbone interact. energy: 1.445 local terms energy: -135.763363 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: 5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -756.399135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399135 (E_RNA) where: Base-Base interactions energy: -512.017 where: short stacking energy: -218.019 Base-Backbone interact. energy: -0.814 local terms energy: -243.568139 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -685.474835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.474835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.474835 (E_RNA) where: Base-Base interactions energy: -467.872 where: short stacking energy: -203.039 Base-Backbone interact. energy: -0.925 local terms energy: -216.678525 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -664.906183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.906183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.906183 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.210 local terms energy: -221.491475 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -53.187 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -612.145559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145559 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.716 local terms energy: -194.315744 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -516.403967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403967 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.390 local terms energy: -185.946869 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -517.308674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308674 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -146.115 Base-Backbone interact. energy: 1.719 local terms energy: -201.565931 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -346.984887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.984887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984887 (E_RNA) where: Base-Base interactions energy: -169.505 where: short stacking energy: -99.564 Base-Backbone interact. energy: 0.972 local terms energy: -178.451251 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -318.329615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.329615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.329615 (E_RNA) where: Base-Base interactions energy: -175.008 where: short stacking energy: -71.390 Base-Backbone interact. energy: 0.051 local terms energy: -143.373477 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -209.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.252805 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -49.238 Base-Backbone interact. energy: 0.346 local terms energy: -132.209914 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -5.113 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -201.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.116819 (E_RNA) where: Base-Base interactions energy: -91.272 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.005 local terms energy: -109.839863 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -730.059276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.059276 (E_RNA) where: Base-Base interactions energy: -494.839 where: short stacking energy: -192.649 Base-Backbone interact. energy: 0.016 local terms energy: -235.236817 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -61.189 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -658.858393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.858393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.858393 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -189.979 Base-Backbone interact. energy: -0.525 local terms energy: -226.775934 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -32.524 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -676.042322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.042322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.042322 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -186.077 Base-Backbone interact. energy: -1.775 local terms energy: -226.100197 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -32.968 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -597.172190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172190 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -172.486 Base-Backbone interact. energy: -1.581 local terms energy: -183.139638 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -533.424594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.424594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424594 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.954 local terms energy: -194.338969 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -497.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380721 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -133.693 Base-Backbone interact. energy: 0.256 local terms energy: -176.011639 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -337.451698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451698 (E_RNA) where: Base-Base interactions energy: -176.221 where: short stacking energy: -105.298 Base-Backbone interact. energy: 2.678 local terms energy: -163.909521 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -22.655 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -301.168754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.168754 (E_RNA) where: Base-Base interactions energy: -172.057 where: short stacking energy: -78.922 Base-Backbone interact. energy: -1.467 local terms energy: -127.644248 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -209.141992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.141992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.141992 (E_RNA) where: Base-Base interactions energy: -65.125 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.186 local terms energy: -143.830557 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.670 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -202.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873797 (E_RNA) where: Base-Base interactions energy: -65.362 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.193 local terms energy: -137.318243 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -0.100 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -739.972132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.972132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.972132 (E_RNA) where: Base-Base interactions energy: -491.679 where: short stacking energy: -209.143 Base-Backbone interact. energy: 1.255 local terms energy: -249.548990 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -674.837213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.837213 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -195.357 Base-Backbone interact. energy: -0.096 local terms energy: -231.944764 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -677.096978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.096978 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -201.193 Base-Backbone interact. energy: -0.726 local terms energy: -225.596132 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -607.493885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493885 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -162.464 Base-Backbone interact. energy: 0.656 local terms energy: -201.328779 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -506.481226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.481226 (E_RNA) where: Base-Base interactions energy: -330.083 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.384 local terms energy: -176.014471 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -26.996 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.667320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667320 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -150.212 Base-Backbone interact. energy: 2.459 local terms energy: -190.114171 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -283.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312679 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -87.437 Base-Backbone interact. energy: -2.478 local terms energy: -159.529278 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -302.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.516895 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.498 local terms energy: -150.469946 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -203.023885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.023885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.023885 (E_RNA) where: Base-Base interactions energy: -76.730 where: short stacking energy: -50.107 Base-Backbone interact. energy: -1.481 local terms energy: -124.812897 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: 5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -188.490848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490848 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -50.542 Base-Backbone interact. energy: -1.265 local terms energy: -128.542684 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 5.874 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -736.128559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.128559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.128559 (E_RNA) where: Base-Base interactions energy: -491.622 where: short stacking energy: -208.366 Base-Backbone interact. energy: -0.512 local terms energy: -243.994242 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -713.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.348905 (E_RNA) where: Base-Base interactions energy: -469.699 where: short stacking energy: -199.907 Base-Backbone interact. energy: 2.826 local terms energy: -246.475264 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -65.861 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -652.070698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.070698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.070698 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -188.421 Base-Backbone interact. energy: -0.344 local terms energy: -218.580227 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -608.262159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262159 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -163.004 Base-Backbone interact. energy: 1.181 local terms energy: -218.660505 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -521.770755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.770755 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -160.004 Base-Backbone interact. energy: 0.448 local terms energy: -158.875445 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -502.765916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.765916 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.788 local terms energy: -191.581052 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -331.387017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387017 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.685 local terms energy: -155.529606 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -280.478196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.478196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.478196 (E_RNA) where: Base-Base interactions energy: -123.402 where: short stacking energy: -79.810 Base-Backbone interact. energy: -1.115 local terms energy: -155.961244 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -202.792265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.792265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.792265 (E_RNA) where: Base-Base interactions energy: -88.826 where: short stacking energy: -60.346 Base-Backbone interact. energy: -1.489 local terms energy: -112.477835 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -220.228856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.228856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.228856 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.013 local terms energy: -139.147287 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -14.575 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: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -749.437808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.437808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.437808 (E_RNA) where: Base-Base interactions energy: -503.347 where: short stacking energy: -210.695 Base-Backbone interact. energy: 0.700 local terms energy: -246.790890 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -713.959680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.959680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.959680 (E_RNA) where: Base-Base interactions energy: -474.815 where: short stacking energy: -201.636 Base-Backbone interact. energy: -2.195 local terms energy: -236.949839 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -61.745 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: 126 Temperature: 1.000000 Total energy: -652.540227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.540227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.540227 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -196.934 Base-Backbone interact. energy: -1.275 local terms energy: -196.360883 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -614.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.051546 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -164.508 Base-Backbone interact. energy: -1.348 local terms energy: -210.413477 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.775995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.775995 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -151.497 Base-Backbone interact. energy: -1.054 local terms energy: -192.837697 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -497.046127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046127 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.511 local terms energy: -174.928105 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.410 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -350.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.718803 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -86.647 Base-Backbone interact. energy: -1.192 local terms energy: -153.073895 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -20.310 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -273.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.954143 (E_RNA) where: Base-Base interactions energy: -128.538 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.698 local terms energy: -144.718210 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -193.582497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.582497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.582497 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.567 local terms energy: -117.793861 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -186.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.415861 (E_RNA) where: Base-Base interactions energy: -60.135 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.546 local terms energy: -125.734980 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -3.937 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: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -735.035732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.035732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.035732 (E_RNA) where: Base-Base interactions energy: -494.121 where: short stacking energy: -224.331 Base-Backbone interact. energy: 1.142 local terms energy: -242.056496 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -33.772 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -708.598536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.598536 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -194.473 Base-Backbone interact. energy: -0.006 local terms energy: -241.210152 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -62.672 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -641.260889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.260889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.260889 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -183.132 Base-Backbone interact. energy: -0.548 local terms energy: -215.816781 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -605.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789422 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -149.056 Base-Backbone interact. energy: -2.339 local terms energy: -193.238335 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.656 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -533.698353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698353 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.167 local terms energy: -190.565122 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -40.455 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -522.950572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950572 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.002 local terms energy: -193.507604 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -35.898 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -331.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934784 (E_RNA) where: Base-Base interactions energy: -191.603 where: short stacking energy: -99.158 Base-Backbone interact. energy: 3.425 local terms energy: -143.756804 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -248.453160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.453160 (E_RNA) where: Base-Base interactions energy: -130.311 where: short stacking energy: -73.420 Base-Backbone interact. energy: 0.139 local terms energy: -118.281056 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -254.064031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.064031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.064031 (E_RNA) where: Base-Base interactions energy: -110.247 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.977 local terms energy: -142.839978 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -207.587553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.587553 (E_RNA) where: Base-Base interactions energy: -59.540 where: short stacking energy: -46.848 Base-Backbone interact. energy: 1.249 local terms energy: -149.296588 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -723.708923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.708923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.708923 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -196.767 Base-Backbone interact. energy: -0.357 local terms energy: -245.662763 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -69.204 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -714.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.904071 (E_RNA) where: Base-Base interactions energy: -475.910 where: short stacking energy: -195.630 Base-Backbone interact. energy: -0.298 local terms energy: -238.696531 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -628.425276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.425276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.425276 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.021 local terms energy: -216.115763 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -654.054471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.054471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.054471 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -185.818 Base-Backbone interact. energy: 0.021 local terms energy: -212.285707 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -56.295 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -553.935029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935029 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -170.210 Base-Backbone interact. energy: 0.779 local terms energy: -195.561593 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -498.729095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729095 (E_RNA) where: Base-Base interactions energy: -313.398 where: short stacking energy: -157.369 Base-Backbone interact. energy: 0.097 local terms energy: -185.427917 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -332.588301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.588301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.588301 (E_RNA) where: Base-Base interactions energy: -182.386 where: short stacking energy: -77.474 Base-Backbone interact. energy: -1.144 local terms energy: -149.057548 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -7.440 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -245.173782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173782 (E_RNA) where: Base-Base interactions energy: -97.913 where: short stacking energy: -65.102 Base-Backbone interact. energy: -2.567 local terms energy: -144.693832 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -208.416094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.416094 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -39.568 Base-Backbone interact. energy: -0.996 local terms energy: -144.310240 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: 7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -204.613042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.613042 (E_RNA) where: Base-Base interactions energy: -73.808 where: short stacking energy: -54.065 Base-Backbone interact. energy: 0.087 local terms energy: -130.891541 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -2.458 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -738.193684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.193684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.193684 (E_RNA) where: Base-Base interactions energy: -502.924 where: short stacking energy: -209.298 Base-Backbone interact. energy: -1.114 local terms energy: -234.154915 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -63.255 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -706.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.493162 (E_RNA) where: Base-Base interactions energy: -492.602 where: short stacking energy: -202.130 Base-Backbone interact. energy: -0.403 local terms energy: -213.487871 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -664.212885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.212885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.212885 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.592 local terms energy: -227.242359 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -51.687 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: 129 Temperature: 1.050000 Total energy: -627.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.352156 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.902 local terms energy: -206.085650 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -550.353760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353760 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -147.414 Base-Backbone interact. energy: -1.418 local terms energy: -193.449835 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -461.312186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.312186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312186 (E_RNA) where: Base-Base interactions energy: -285.353 where: short stacking energy: -124.171 Base-Backbone interact. energy: -1.156 local terms energy: -174.802880 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -354.675697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.675697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.675697 (E_RNA) where: Base-Base interactions energy: -190.875 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.359 local terms energy: -163.440918 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -13.846 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -248.620814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.620814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.620814 (E_RNA) where: Base-Base interactions energy: -102.231 where: short stacking energy: -71.498 Base-Backbone interact. energy: 0.575 local terms energy: -146.964894 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -17.637 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -250.519518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.519518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.519518 (E_RNA) where: Base-Base interactions energy: -109.362 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.153 local terms energy: -141.005330 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -185.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.580676 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -55.365 Base-Backbone interact. energy: 2.287 local terms energy: -127.092107 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -728.517225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.517225 (E_RNA) where: Base-Base interactions energy: -493.552 where: short stacking energy: -203.378 Base-Backbone interact. energy: 0.824 local terms energy: -235.788996 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -720.239289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.239289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.239289 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -198.192 Base-Backbone interact. energy: -0.304 local terms energy: -235.522804 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -58.993 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -649.002605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.002605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.002605 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -181.665 Base-Backbone interact. energy: 3.366 local terms energy: -214.581296 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -653.423158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.423158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.423158 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -187.989 Base-Backbone interact. energy: -0.306 local terms energy: -216.476856 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -53.596 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -562.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414590 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -154.594 Base-Backbone interact. energy: 0.263 local terms energy: -203.717600 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -502.061909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.061909 (E_RNA) where: Base-Base interactions energy: -314.943 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.465 local terms energy: -186.653288 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -338.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596221 (E_RNA) where: Base-Base interactions energy: -172.170 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.627 local terms energy: -165.800019 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -22.320 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -270.023043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.023043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.023043 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -77.108 Base-Backbone interact. energy: -1.024 local terms energy: -136.375721 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -210.940186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.940186 (E_RNA) where: Base-Base interactions energy: -53.235 where: short stacking energy: -53.849 Base-Backbone interact. energy: -1.762 local terms energy: -155.942806 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: 9.416 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -212.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484466 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.848 local terms energy: -141.891527 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: 0.937 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -745.921287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.921287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.921287 (E_RNA) where: Base-Base interactions energy: -501.142 where: short stacking energy: -203.518 Base-Backbone interact. energy: -0.753 local terms energy: -244.026862 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -697.353236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.353236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.353236 (E_RNA) where: Base-Base interactions energy: -482.024 where: short stacking energy: -182.255 Base-Backbone interact. energy: 0.261 local terms energy: -215.590271 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -652.623546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.623546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.623546 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -185.051 Base-Backbone interact. energy: 0.194 local terms energy: -212.530968 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -52.264 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -636.993984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.993984 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -182.083 Base-Backbone interact. energy: -1.048 local terms energy: -205.370211 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -546.239196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239196 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.175 local terms energy: -201.131455 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -470.408821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.408821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408821 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -160.222 Base-Backbone interact. energy: -1.697 local terms energy: -186.070669 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -43.148 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -356.922704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.922704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922704 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -103.181 Base-Backbone interact. energy: 0.637 local terms energy: -162.921745 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -256.991787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.991787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.991787 (E_RNA) where: Base-Base interactions energy: -111.130 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.875 local terms energy: -144.986785 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -215.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.044203 (E_RNA) where: Base-Base interactions energy: -88.403 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.496 local terms energy: -126.145133 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -192.128465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.128465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.128465 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.897 local terms energy: -132.687113 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -748.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.104567 (E_RNA) where: Base-Base interactions energy: -513.776 where: short stacking energy: -208.984 Base-Backbone interact. energy: 1.945 local terms energy: -236.272978 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -32.039 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.251720 (E_RNA) where: Base-Base interactions energy: -463.283 where: short stacking energy: -197.632 Base-Backbone interact. energy: 0.602 local terms energy: -227.570193 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -636.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.810728 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -197.604 Base-Backbone interact. energy: -0.520 local terms energy: -214.014356 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -55.343 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -607.280897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280897 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -173.315 Base-Backbone interact. energy: 3.222 local terms energy: -202.238708 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.783 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -544.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.852886 (E_RNA) where: Base-Base interactions energy: -353.432 where: short stacking energy: -160.252 Base-Backbone interact. energy: 0.707 local terms energy: -192.127504 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -474.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649928 (E_RNA) where: Base-Base interactions energy: -306.912 where: short stacking energy: -140.305 Base-Backbone interact. energy: 2.279 local terms energy: -170.016666 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -39.381 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: 132 Temperature: 1.200000 Total energy: -372.098802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.098802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098802 (E_RNA) where: Base-Base interactions energy: -214.105 where: short stacking energy: -105.875 Base-Backbone interact. energy: 0.002 local terms energy: -157.995677 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -21.150 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -247.144990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.144990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.144990 (E_RNA) where: Base-Base interactions energy: -100.470 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.742 local terms energy: -145.932894 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -231.237311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.237311 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -53.790 Base-Backbone interact. energy: -0.198 local terms energy: -148.179620 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -185.042646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.042646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.042646 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -63.794 Base-Backbone interact. energy: -1.645 local terms energy: -112.330438 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -1.345 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -735.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.726042 (E_RNA) where: Base-Base interactions energy: -489.560 where: short stacking energy: -212.430 Base-Backbone interact. energy: -2.163 local terms energy: -244.003110 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -63.478 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -695.549378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.549378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.549378 (E_RNA) where: Base-Base interactions energy: -458.432 where: short stacking energy: -189.963 Base-Backbone interact. energy: 1.056 local terms energy: -238.173623 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -639.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.774065 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -178.698 Base-Backbone interact. energy: -2.632 local terms energy: -213.662225 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -573.658104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658104 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.596 local terms energy: -200.023306 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -47.000 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -598.086380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086380 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -162.116 Base-Backbone interact. energy: -1.247 local terms energy: -204.390772 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.258 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -435.405526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.405526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.405526 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.557 local terms energy: -167.929386 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.649 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: 133 Temperature: 1.200000 Total energy: -388.444128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.444128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444128 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.626 local terms energy: -175.335507 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -251.925225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925225 (E_RNA) where: Base-Base interactions energy: -128.653 where: short stacking energy: -73.337 Base-Backbone interact. energy: -2.973 local terms energy: -120.299639 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -256.704580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704580 (E_RNA) where: Base-Base interactions energy: -123.131 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.968 local terms energy: -132.605880 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -188.963998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.963998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963998 (E_RNA) where: Base-Base interactions energy: -62.058 where: short stacking energy: -56.539 Base-Backbone interact. energy: -1.987 local terms energy: -124.919267 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: 4.670 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -713.961770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.961770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961770 (E_RNA) where: Base-Base interactions energy: -480.663 where: short stacking energy: -209.342 Base-Backbone interact. energy: -0.594 local terms energy: -232.704612 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -706.089668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.089668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.089668 (E_RNA) where: Base-Base interactions energy: -477.757 where: short stacking energy: -192.128 Base-Backbone interact. energy: -0.620 local terms energy: -227.712763 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -60.455 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: 134 Temperature: 1.000000 Total energy: -638.622673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.622673 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.061 local terms energy: -218.369397 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -611.721027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.721027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721027 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -179.691 Base-Backbone interact. energy: -1.048 local terms energy: -215.899230 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -621.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.065253 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -193.713 Base-Backbone interact. energy: -0.579 local terms energy: -184.145976 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -424.366907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.366907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.366907 (E_RNA) where: Base-Base interactions energy: -251.971 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.409 local terms energy: -170.987372 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -31.556 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: 134 Temperature: 1.200000 Total energy: -296.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.497826 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.788 local terms energy: -142.395508 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -339.315367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.315367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.315367 (E_RNA) where: Base-Base interactions energy: -192.267 where: short stacking energy: -101.396 Base-Backbone interact. energy: 0.428 local terms energy: -147.475865 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -264.226452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.226452 (E_RNA) where: Base-Base interactions energy: -131.333 where: short stacking energy: -73.154 Base-Backbone interact. energy: 0.867 local terms energy: -133.760384 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -194.971591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971591 (E_RNA) where: Base-Base interactions energy: -69.217 where: short stacking energy: -56.934 Base-Backbone interact. energy: 2.590 local terms energy: -128.344793 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -727.203651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.203651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203651 (E_RNA) where: Base-Base interactions energy: -491.262 where: short stacking energy: -217.938 Base-Backbone interact. energy: 0.783 local terms energy: -236.724318 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -705.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.418443 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -197.280 Base-Backbone interact. energy: -0.817 local terms energy: -231.276309 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -59.301 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -639.529189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.529189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.529189 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -171.451 Base-Backbone interact. energy: -1.660 local terms energy: -211.055756 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -651.860613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.860613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.860613 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.843 local terms energy: -215.371134 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -49.373 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -582.581486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581486 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.226 local terms energy: -186.693488 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -341.025945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.025945 (E_RNA) where: Base-Base interactions energy: -181.884 where: short stacking energy: -118.910 Base-Backbone interact. energy: 0.811 local terms energy: -159.952744 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -287.927276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.927276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.927276 (E_RNA) where: Base-Base interactions energy: -133.757 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.430 local terms energy: -153.740156 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -8.416 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -302.229888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.229888 (E_RNA) where: Base-Base interactions energy: -148.371 where: short stacking energy: -87.971 Base-Backbone interact. energy: -1.352 local terms energy: -152.507203 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -14.254 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -297.384246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.384246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.384246 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -85.719 Base-Backbone interact. energy: -0.928 local terms energy: -150.441815 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -197.145717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.145717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.145717 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -52.556 Base-Backbone interact. energy: -0.309 local terms energy: -125.710600 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -701.359944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.359944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.359944 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.617 local terms energy: -232.823487 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -54.691 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -718.611402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.611402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.611402 (E_RNA) where: Base-Base interactions energy: -494.203 where: short stacking energy: -198.687 Base-Backbone interact. energy: -1.547 local terms energy: -222.861498 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -29.428 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -662.468830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.468830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.468830 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -184.051 Base-Backbone interact. energy: -0.239 local terms energy: -218.738789 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -24.660 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -624.569866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.569866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569866 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -165.695 Base-Backbone interact. energy: -1.520 local terms energy: -218.218511 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -591.770532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770532 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.352 local terms energy: -184.600707 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -353.830113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.830113 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.264 local terms energy: -168.844851 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -321.976590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.976590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.976590 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.502 local terms energy: -156.977282 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -14.126 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -305.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.217080 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -83.368 Base-Backbone interact. energy: 0.699 local terms energy: -143.158534 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -200.466141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.466141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.466141 (E_RNA) where: Base-Base interactions energy: -88.258 where: short stacking energy: -61.084 Base-Backbone interact. energy: 3.924 local terms energy: -116.132110 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -3.804 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -189.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.243159 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -48.138 Base-Backbone interact. energy: 0.638 local terms energy: -115.409681 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: 9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -702.870002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.870002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.870002 (E_RNA) where: Base-Base interactions energy: -477.342 where: short stacking energy: -198.411 Base-Backbone interact. energy: -0.740 local terms energy: -224.787853 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -59.877 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -728.212734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.212734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.212734 (E_RNA) where: Base-Base interactions energy: -492.092 where: short stacking energy: -199.959 Base-Backbone interact. energy: -0.251 local terms energy: -235.869551 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -627.840090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.840090 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.572 local terms energy: -220.158886 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -624.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884412 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -170.198 Base-Backbone interact. energy: 1.380 local terms energy: -213.906567 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -575.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889659 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.617 local terms energy: -202.167868 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -353.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.409821 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -108.780 Base-Backbone interact. energy: 0.461 local terms energy: -162.532219 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -351.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.611536 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -92.465 Base-Backbone interact. energy: 2.592 local terms energy: -155.607970 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -225.499961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.499961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499961 (E_RNA) where: Base-Base interactions energy: -96.725 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.619 local terms energy: -128.155687 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -292.322774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322774 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -78.244 Base-Backbone interact. energy: -1.011 local terms energy: -143.515310 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -186.283665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.283665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.283665 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -55.121 Base-Backbone interact. energy: -0.807 local terms energy: -123.528805 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -738.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.590439 (E_RNA) where: Base-Base interactions energy: -508.029 where: short stacking energy: -210.411 Base-Backbone interact. energy: -0.642 local terms energy: -229.919601 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -682.921118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.921118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.921118 (E_RNA) where: Base-Base interactions energy: -461.504 where: short stacking energy: -177.993 Base-Backbone interact. energy: 0.863 local terms energy: -222.279621 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -667.493415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.493415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.493415 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -196.389 Base-Backbone interact. energy: -0.725 local terms energy: -217.272885 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -627.465578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.465578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465578 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.609 local terms energy: -220.937046 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -56.532 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: 138 Temperature: 1.100000 Total energy: -609.682238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682238 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -159.451 Base-Backbone interact. energy: 4.060 local terms energy: -209.512705 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -396.498626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.498626 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.358 local terms energy: -185.636804 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -400.079833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.079833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.079833 (E_RNA) where: Base-Base interactions energy: -256.911 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.747 local terms energy: -142.422462 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -246.293914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.293914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.293914 (E_RNA) where: Base-Base interactions energy: -98.510 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.377 local terms energy: -147.406518 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -9.724 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -299.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.051158 (E_RNA) where: Base-Base interactions energy: -136.105 where: short stacking energy: -75.644 Base-Backbone interact. energy: -0.454 local terms energy: -162.492298 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -197.993462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.993462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.993462 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.979 local terms energy: -121.117123 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: 3.737 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -746.331603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.331603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.331603 (E_RNA) where: Base-Base interactions energy: -502.312 where: short stacking energy: -194.730 Base-Backbone interact. energy: -0.531 local terms energy: -243.487980 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -693.162667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.162667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.162667 (E_RNA) where: Base-Base interactions energy: -461.261 where: short stacking energy: -193.207 Base-Backbone interact. energy: -1.701 local terms energy: -230.201027 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -643.222076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.222076 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -181.356 Base-Backbone interact. energy: -0.291 local terms energy: -213.420574 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -52.266 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -635.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.790612 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.814 local terms energy: -213.413806 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -620.728701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.728701 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.710 local terms energy: -202.646927 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -54.892 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -433.124712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.124712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124712 (E_RNA) where: Base-Base interactions energy: -275.267 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.258 local terms energy: -157.599118 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -23.476 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -381.757010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.757010 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.769 local terms energy: -162.558985 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -324.227306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227306 (E_RNA) where: Base-Base interactions energy: -183.419 where: short stacking energy: -88.724 Base-Backbone interact. energy: -1.771 local terms energy: -139.036844 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -13.056 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -198.958424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958424 (E_RNA) where: Base-Base interactions energy: -53.784 where: short stacking energy: -49.913 Base-Backbone interact. energy: -1.593 local terms energy: -143.581744 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -197.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.088281 (E_RNA) where: Base-Base interactions energy: -74.658 where: short stacking energy: -56.095 Base-Backbone interact. energy: -0.238 local terms energy: -122.193003 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: 0.137 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -726.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.334461 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -206.576 Base-Backbone interact. energy: -0.411 local terms energy: -232.219966 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -64.972 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -677.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.851202 (E_RNA) where: Base-Base interactions energy: -449.358 where: short stacking energy: -183.322 Base-Backbone interact. energy: -1.309 local terms energy: -227.184664 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -637.660602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.660602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.660602 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -186.505 Base-Backbone interact. energy: 0.179 local terms energy: -218.541927 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -637.923663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.923663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.923663 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -169.133 Base-Backbone interact. energy: 1.839 local terms energy: -200.276731 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -28.046 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -616.174358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.174358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174358 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -183.854 Base-Backbone interact. energy: -0.766 local terms energy: -215.115402 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -435.321246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.321246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.321246 (E_RNA) where: Base-Base interactions energy: -261.009 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.464 local terms energy: -173.847745 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -365.537020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.537020 (E_RNA) where: Base-Base interactions energy: -182.697 where: short stacking energy: -100.295 Base-Backbone interact. energy: -1.192 local terms energy: -181.647958 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -339.135003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.135003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135003 (E_RNA) where: Base-Base interactions energy: -174.496 where: short stacking energy: -94.746 Base-Backbone interact. energy: -1.566 local terms energy: -163.072933 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -196.696708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696708 (E_RNA) where: Base-Base interactions energy: -69.693 where: short stacking energy: -50.693 Base-Backbone interact. energy: -0.459 local terms energy: -126.544989 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: 8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -196.842375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.842375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.842375 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -64.938 Base-Backbone interact. energy: 2.688 local terms energy: -133.112476 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -21.049 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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -713.945942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.945942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.945942 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -196.357 Base-Backbone interact. energy: -0.322 local terms energy: -233.202730 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -66.064 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -682.577220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.577220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.577220 (E_RNA) where: Base-Base interactions energy: -468.145 where: short stacking energy: -196.642 Base-Backbone interact. energy: -1.807 local terms energy: -212.625275 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -639.628008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628008 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.197 local terms energy: -234.134091 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -32.702 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -643.974520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.974520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.974520 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.423 local terms energy: -218.439311 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -631.782290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.782290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.782290 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -179.121 Base-Backbone interact. energy: -1.206 local terms energy: -200.413933 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -54.976 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -484.448249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448249 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -138.815 Base-Backbone interact. energy: 1.044 local terms energy: -186.705602 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -30.456 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -341.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.478175 (E_RNA) where: Base-Base interactions energy: -179.371 where: short stacking energy: -78.106 Base-Backbone interact. energy: -1.501 local terms energy: -160.605765 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -21.642 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -322.950843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.950843 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -96.470 Base-Backbone interact. energy: 0.124 local terms energy: -156.001695 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -23.950 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: 141 Temperature: 1.300000 Total energy: -209.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.937099 (E_RNA) where: Base-Base interactions energy: -75.628 where: short stacking energy: -56.625 Base-Backbone interact. energy: -1.620 local terms energy: -132.689730 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -183.901252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.901252 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -42.146 Base-Backbone interact. energy: 1.255 local terms energy: -132.705298 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -743.403660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.403660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.403660 (E_RNA) where: Base-Base interactions energy: -500.918 where: short stacking energy: -194.965 Base-Backbone interact. energy: -0.991 local terms energy: -241.494625 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -32.348 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: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -674.734677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.734677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.734677 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -209.136 Base-Backbone interact. energy: -0.600 local terms energy: -233.298105 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -638.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.187741 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -184.535 Base-Backbone interact. energy: 1.914 local terms energy: -220.815405 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -53.140 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -665.206945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.206945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.206945 (E_RNA) where: Base-Base interactions energy: -450.307 where: short stacking energy: -195.026 Base-Backbone interact. energy: -0.692 local terms energy: -214.208183 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -65.207 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -630.305681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.305681 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -167.913 Base-Backbone interact. energy: -1.064 local terms energy: -207.898729 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -451.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.962791 (E_RNA) where: Base-Base interactions energy: -296.175 where: short stacking energy: -130.762 Base-Backbone interact. energy: -0.113 local terms energy: -155.675303 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -342.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123742 (E_RNA) where: Base-Base interactions energy: -177.184 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.062 local terms energy: -164.877370 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -240.670959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.670959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.670959 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -63.592 Base-Backbone interact. energy: 0.835 local terms energy: -132.205468 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.394 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -193.595494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.595494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.595494 (E_RNA) where: Base-Base interactions energy: -57.437 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.658 local terms energy: -135.500068 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: 0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -191.257008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.257008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.257008 (E_RNA) where: Base-Base interactions energy: -84.698 where: short stacking energy: -50.423 Base-Backbone interact. energy: 0.760 local terms energy: -107.319034 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: 14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -743.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.909467 (E_RNA) where: Base-Base interactions energy: -503.233 where: short stacking energy: -206.125 Base-Backbone interact. energy: -0.964 local terms energy: -239.711714 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -658.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.330217 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -195.496 Base-Backbone interact. energy: 0.303 local terms energy: -228.316276 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -52.658 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -654.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.750488 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -200.064 Base-Backbone interact. energy: -0.278 local terms energy: -217.016396 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -58.326 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -661.693652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.693652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.693652 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -184.710 Base-Backbone interact. energy: 1.761 local terms energy: -209.937090 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -54.973 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: 143 Temperature: 1.100000 Total energy: -609.334190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334190 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -179.334 Base-Backbone interact. energy: 2.614 local terms energy: -201.884202 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -447.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.647097 (E_RNA) where: Base-Base interactions energy: -292.679 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.980 local terms energy: -153.988681 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -23.700 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -336.705584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705584 (E_RNA) where: Base-Base interactions energy: -179.310 where: short stacking energy: -99.927 Base-Backbone interact. energy: 0.561 local terms energy: -157.956151 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -218.409355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.409355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.409355 (E_RNA) where: Base-Base interactions energy: -88.664 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.501 local terms energy: -129.244392 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -9.440 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -217.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.481861 (E_RNA) where: Base-Base interactions energy: -88.253 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.790 local terms energy: -128.438656 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -204.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022254 (E_RNA) where: Base-Base interactions energy: -83.467 where: short stacking energy: -48.273 Base-Backbone interact. energy: 0.098 local terms energy: -120.653651 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: 5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -733.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.976698 (E_RNA) where: Base-Base interactions energy: -492.759 where: short stacking energy: -196.138 Base-Backbone interact. energy: -0.075 local terms energy: -241.141749 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -686.969963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.969963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.969963 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -196.562 Base-Backbone interact. energy: -1.373 local terms energy: -236.122818 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -63.068 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -661.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.214584 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -171.438 Base-Backbone interact. energy: -1.360 local terms energy: -216.582121 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -669.922615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.922615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.922615 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -199.644 Base-Backbone interact. energy: -1.480 local terms energy: -216.003739 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -633.364077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.364077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.364077 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.572 local terms energy: -213.623305 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -438.310904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.310904 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.138 local terms energy: -169.709059 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -381.661243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661243 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -112.841 Base-Backbone interact. energy: -1.006 local terms energy: -144.524122 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -224.544569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.544569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544569 (E_RNA) where: Base-Base interactions energy: -71.513 where: short stacking energy: -61.396 Base-Backbone interact. energy: -1.453 local terms energy: -151.578695 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -10.554 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -240.639231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.639231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.639231 (E_RNA) where: Base-Base interactions energy: -104.878 where: short stacking energy: -71.238 Base-Backbone interact. energy: 0.277 local terms energy: -136.038207 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -10.402 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -203.254989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254989 (E_RNA) where: Base-Base interactions energy: -77.890 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.313 local terms energy: -125.052419 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -738.999486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.999486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.999486 (E_RNA) where: Base-Base interactions energy: -513.398 where: short stacking energy: -207.203 Base-Backbone interact. energy: -1.189 local terms energy: -224.412783 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -695.523688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.523688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.523688 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -203.358 Base-Backbone interact. energy: -0.944 local terms energy: -231.354439 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -670.377102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.377102 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.807 local terms energy: -199.548458 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -661.275114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275114 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.810 local terms energy: -233.679710 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -626.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.099992 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -173.988 Base-Backbone interact. energy: -3.529 local terms energy: -222.936971 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -419.928151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.928151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.928151 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.186 local terms energy: -195.608529 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -17.953 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -452.582381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582381 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -122.104 Base-Backbone interact. energy: -2.010 local terms energy: -176.700684 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -244.564434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564434 (E_RNA) where: Base-Base interactions energy: -97.332 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.291 local terms energy: -146.941287 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -214.091443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.091443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.091443 (E_RNA) where: Base-Base interactions energy: -89.532 where: short stacking energy: -57.626 Base-Backbone interact. energy: 0.503 local terms energy: -125.062686 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: 4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -200.891661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.891661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.891661 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.207 local terms energy: -130.295619 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: 0.623 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -740.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.471623 (E_RNA) where: Base-Base interactions energy: -510.430 where: short stacking energy: -206.956 Base-Backbone interact. energy: -0.257 local terms energy: -229.785417 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -676.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.824333 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -193.827 Base-Backbone interact. energy: 0.900 local terms energy: -227.329397 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -674.024317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.024317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.024317 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.011 local terms energy: -211.247094 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -637.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.067605 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -162.384 Base-Backbone interact. energy: 2.971 local terms energy: -201.546555 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -45.897 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -659.499756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.499756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.499756 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -174.653 Base-Backbone interact. energy: 0.440 local terms energy: -204.490561 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -395.151812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.151812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.151812 (E_RNA) where: Base-Base interactions energy: -231.879 where: short stacking energy: -121.900 Base-Backbone interact. energy: 0.448 local terms energy: -163.720924 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -16.786 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -427.763192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.763192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763192 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.709 local terms energy: -162.711794 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -25.384 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -207.615653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.615653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615653 (E_RNA) where: Base-Base interactions energy: -62.693 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.276 local terms energy: -144.646218 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -222.450873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.450873 (E_RNA) where: Base-Base interactions energy: -83.167 where: short stacking energy: -53.444 Base-Backbone interact. energy: -0.090 local terms energy: -139.193910 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -199.040596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.040596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.040596 (E_RNA) where: Base-Base interactions energy: -78.592 where: short stacking energy: -38.342 Base-Backbone interact. energy: -1.579 local terms energy: -118.869440 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -19.937 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -746.448003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.448003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.448003 (E_RNA) where: Base-Base interactions energy: -500.442 where: short stacking energy: -204.295 Base-Backbone interact. energy: -3.653 local terms energy: -242.353060 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -62.392 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -710.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.612741 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -205.868 Base-Backbone interact. energy: -2.553 local terms energy: -230.969773 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -648.216849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.216849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.216849 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.979 local terms energy: -210.401560 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -686.020985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.020985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.020985 (E_RNA) where: Base-Base interactions energy: -455.137 where: short stacking energy: -200.033 Base-Backbone interact. energy: -0.414 local terms energy: -230.470571 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -621.974456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.974456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.974456 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.686 local terms energy: -182.815378 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -44.537 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -434.199874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.199874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199874 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -89.459 Base-Backbone interact. energy: 1.974 local terms energy: -161.109637 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -5.990 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -403.516329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.516329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516329 (E_RNA) where: Base-Base interactions energy: -240.208 where: short stacking energy: -112.106 Base-Backbone interact. energy: -1.047 local terms energy: -162.260924 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -205.337038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337038 (E_RNA) where: Base-Base interactions energy: -70.487 where: short stacking energy: -56.705 Base-Backbone interact. energy: -1.126 local terms energy: -133.724484 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -237.662727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662727 (E_RNA) where: Base-Base interactions energy: -107.016 where: short stacking energy: -64.356 Base-Backbone interact. energy: -1.250 local terms energy: -129.396135 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -201.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.860144 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -43.812 Base-Backbone interact. energy: -0.603 local terms energy: -138.065784 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: 8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -737.649311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.649311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.649311 (E_RNA) where: Base-Base interactions energy: -501.522 where: short stacking energy: -215.588 Base-Backbone interact. energy: -1.763 local terms energy: -234.364978 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -710.918216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.918216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.918216 (E_RNA) where: Base-Base interactions energy: -475.228 where: short stacking energy: -191.690 Base-Backbone interact. energy: -1.582 local terms energy: -234.108200 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -52.165 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: 148 Temperature: 1.000000 Total energy: -678.335805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.335805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.335805 (E_RNA) where: Base-Base interactions energy: -463.817 where: short stacking energy: -190.778 Base-Backbone interact. energy: 0.790 local terms energy: -215.309592 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -57.577 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -659.899042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.899042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.899042 (E_RNA) where: Base-Base interactions energy: -451.129 where: short stacking energy: -173.203 Base-Backbone interact. energy: -1.935 local terms energy: -206.835103 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -651.649433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.649433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.649433 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.404 local terms energy: -207.713388 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -453.171226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171226 (E_RNA) where: Base-Base interactions energy: -280.576 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.007 local terms energy: -172.588242 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -413.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.075705 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.900 local terms energy: -153.753587 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -236.206056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.206056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.206056 (E_RNA) where: Base-Base interactions energy: -101.257 where: short stacking energy: -58.708 Base-Backbone interact. energy: 0.626 local terms energy: -135.575345 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -218.271884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.271884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.271884 (E_RNA) where: Base-Base interactions energy: -94.685 where: short stacking energy: -74.507 Base-Backbone interact. energy: 0.051 local terms energy: -123.637411 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -205.035239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.035239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.035239 (E_RNA) where: Base-Base interactions energy: -91.400 where: short stacking energy: -52.141 Base-Backbone interact. energy: 2.841 local terms energy: -116.477036 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: 4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -741.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.354765 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -211.828 Base-Backbone interact. energy: -1.367 local terms energy: -240.236799 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -714.126522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.126522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.126522 (E_RNA) where: Base-Base interactions energy: -480.767 where: short stacking energy: -201.586 Base-Backbone interact. energy: 1.191 local terms energy: -234.550578 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -63.984 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -684.056370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.056370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.056370 (E_RNA) where: Base-Base interactions energy: -474.159 where: short stacking energy: -190.775 Base-Backbone interact. energy: 2.125 local terms energy: -212.022147 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -56.918 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -665.491037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.491037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.491037 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -196.155 Base-Backbone interact. energy: -1.217 local terms energy: -219.876662 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -609.133295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.133295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133295 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -166.547 Base-Backbone interact. energy: -1.295 local terms energy: -197.485116 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -469.998547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.998547 (E_RNA) where: Base-Base interactions energy: -292.958 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.928 local terms energy: -176.112692 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.024 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -435.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.584503 (E_RNA) where: Base-Base interactions energy: -259.833 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.147 local terms energy: -175.604546 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -240.805443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.805443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.805443 (E_RNA) where: Base-Base interactions energy: -106.361 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.279 local terms energy: -134.165363 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -218.717921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717921 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.337 local terms energy: -147.164464 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -187.636011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.636011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.636011 (E_RNA) where: Base-Base interactions energy: -77.033 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.860 local terms energy: -109.742337 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: 8.564 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -725.605245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.605245 (E_RNA) where: Base-Base interactions energy: -491.536 where: short stacking energy: -207.820 Base-Backbone interact. energy: -0.593 local terms energy: -233.476217 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -58.987 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -707.629252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.629252 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -189.053 Base-Backbone interact. energy: -0.555 local terms energy: -241.929659 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -698.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.478297 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -198.998 Base-Backbone interact. energy: 1.775 local terms energy: -222.473743 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -645.903552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.903552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.903552 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.749 local terms energy: -228.980167 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -57.972 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: 150 Temperature: 1.100000 Total energy: -613.672399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.672399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672399 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.897 local terms energy: -193.313644 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -454.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059721 (E_RNA) where: Base-Base interactions energy: -279.943 where: short stacking energy: -114.793 Base-Backbone interact. energy: -1.209 local terms energy: -172.907418 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -23.537 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -429.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456645 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.412 local terms energy: -167.688594 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -256.136154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.136154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136154 (E_RNA) where: Base-Base interactions energy: -127.924 where: short stacking energy: -56.958 Base-Backbone interact. energy: 0.570 local terms energy: -128.782170 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: 4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -199.417868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.417868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.417868 (E_RNA) where: Base-Base interactions energy: -89.498 where: short stacking energy: -46.769 Base-Backbone interact. energy: -1.135 local terms energy: -108.785053 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -193.869114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.869114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.869114 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -61.669 Base-Backbone interact. energy: 2.849 local terms energy: -128.478302 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -750.886196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.886196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.886196 (E_RNA) where: Base-Base interactions energy: -494.825 where: short stacking energy: -213.240 Base-Backbone interact. energy: -1.669 local terms energy: -254.391983 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -63.876 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -704.180515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.180515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.180515 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -183.836 Base-Backbone interact. energy: -1.431 local terms energy: -247.157548 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -665.235945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.235945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.235945 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -189.981 Base-Backbone interact. energy: -0.428 local terms energy: -230.337500 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -56.207 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -653.268072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.268072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.268072 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -182.812 Base-Backbone interact. energy: -0.540 local terms energy: -210.518438 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -56.673 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: 151 Temperature: 1.100000 Total energy: -616.703751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.703751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.703751 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -186.995 Base-Backbone interact. energy: -0.784 local terms energy: -193.345878 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -453.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.698511 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -108.805 Base-Backbone interact. energy: -2.571 local terms energy: -169.856005 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -396.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502285 (E_RNA) where: Base-Base interactions energy: -225.105 where: short stacking energy: -112.367 Base-Backbone interact. energy: -1.021 local terms energy: -170.376612 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -225.565513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565513 (E_RNA) where: Base-Base interactions energy: -80.125 where: short stacking energy: -58.177 Base-Backbone interact. energy: -1.277 local terms energy: -144.163330 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: 5.720 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -207.413262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.413262 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -57.262 Base-Backbone interact. energy: 4.357 local terms energy: -139.318925 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -198.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.501269 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -52.892 Base-Backbone interact. energy: -0.927 local terms energy: -121.618917 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.331 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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -748.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.630064 (E_RNA) where: Base-Base interactions energy: -515.536 where: short stacking energy: -207.963 Base-Backbone interact. energy: 1.643 local terms energy: -234.736604 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -690.970944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.970944 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -185.107 Base-Backbone interact. energy: 1.794 local terms energy: -245.988056 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -685.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.466841 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -204.380 Base-Backbone interact. energy: -0.830 local terms energy: -229.942466 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -57.383 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -656.888621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.888621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.888621 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -177.297 Base-Backbone interact. energy: -2.301 local terms energy: -213.086158 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -58.224 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -583.563716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563716 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -168.075 Base-Backbone interact. energy: 0.188 local terms energy: -178.829322 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -443.487040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.487040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.487040 (E_RNA) where: Base-Base interactions energy: -275.688 where: short stacking energy: -129.356 Base-Backbone interact. energy: 0.806 local terms energy: -168.605109 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -409.013915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.013915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013915 (E_RNA) where: Base-Base interactions energy: -242.425 where: short stacking energy: -115.938 Base-Backbone interact. energy: -1.297 local terms energy: -165.291369 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -206.669219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.669219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.669219 (E_RNA) where: Base-Base interactions energy: -76.593 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.528 local terms energy: -129.548064 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: 7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -219.179746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179746 (E_RNA) where: Base-Base interactions energy: -91.906 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.349 local terms energy: -126.925023 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -186.852060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.852060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.852060 (E_RNA) where: Base-Base interactions energy: -72.073 where: short stacking energy: -46.015 Base-Backbone interact. energy: 3.961 local terms energy: -118.740133 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -734.337828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.337828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.337828 (E_RNA) where: Base-Base interactions energy: -492.465 where: short stacking energy: -195.406 Base-Backbone interact. energy: -0.731 local terms energy: -241.141654 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -701.440426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.440426 (E_RNA) where: Base-Base interactions energy: -464.508 where: short stacking energy: -214.817 Base-Backbone interact. energy: -0.472 local terms energy: -236.461276 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -71.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -670.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.345392 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -181.806 Base-Backbone interact. energy: 1.075 local terms energy: -230.923630 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -55.207 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -624.875863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.875863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.875863 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -176.878 Base-Backbone interact. energy: 0.810 local terms energy: -216.880194 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -628.964779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.964779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964779 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -178.161 Base-Backbone interact. energy: -1.653 local terms energy: -203.975827 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -459.752317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.752317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752317 (E_RNA) where: Base-Base interactions energy: -298.444 where: short stacking energy: -122.103 Base-Backbone interact. energy: 1.820 local terms energy: -163.128450 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -28.134 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -452.216289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.216289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.216289 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.478 local terms energy: -181.183670 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -24.840 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -232.173752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173752 (E_RNA) where: Base-Base interactions energy: -81.586 where: short stacking energy: -70.448 Base-Backbone interact. energy: 2.461 local terms energy: -153.048380 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -8.685 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -221.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163749 (E_RNA) where: Base-Base interactions energy: -100.796 where: short stacking energy: -64.588 Base-Backbone interact. energy: 1.341 local terms energy: -121.709637 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.068 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -220.323022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.323022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.323022 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -58.991 Base-Backbone interact. energy: -1.796 local terms energy: -124.279428 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -721.828346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.828346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.828346 (E_RNA) where: Base-Base interactions energy: -476.183 where: short stacking energy: -207.110 Base-Backbone interact. energy: -1.715 local terms energy: -243.929786 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -720.557728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.557728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.557728 (E_RNA) where: Base-Base interactions energy: -492.542 where: short stacking energy: -195.673 Base-Backbone interact. energy: -0.698 local terms energy: -227.317554 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -679.532257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.532257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.532257 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -192.076 Base-Backbone interact. energy: -0.438 local terms energy: -226.655382 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -676.812785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.812785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.812785 (E_RNA) where: Base-Base interactions energy: -456.808 where: short stacking energy: -196.707 Base-Backbone interact. energy: -0.469 local terms energy: -219.535390 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -640.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.274840 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -176.721 Base-Backbone interact. energy: -2.027 local terms energy: -211.897282 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -458.638464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.638464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.638464 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.402 local terms energy: -206.697620 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -447.498087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.498087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.498087 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.998 local terms energy: -184.001664 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -247.703796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.703796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.703796 (E_RNA) where: Base-Base interactions energy: -92.485 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.246 local terms energy: -154.971900 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -205.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.565708 (E_RNA) where: Base-Base interactions energy: -97.376 where: short stacking energy: -52.776 Base-Backbone interact. energy: 0.282 local terms energy: -108.472036 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.965 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -191.524274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.524274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.524274 (E_RNA) where: Base-Base interactions energy: -62.145 where: short stacking energy: -47.782 Base-Backbone interact. energy: 0.697 local terms energy: -130.076157 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: 11.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -713.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.197674 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -204.819 Base-Backbone interact. energy: 1.052 local terms energy: -243.336538 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -701.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.891516 (E_RNA) where: Base-Base interactions energy: -482.468 where: short stacking energy: -206.066 Base-Backbone interact. energy: -1.209 local terms energy: -218.213899 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -699.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.411103 (E_RNA) where: Base-Base interactions energy: -485.779 where: short stacking energy: -200.808 Base-Backbone interact. energy: 0.435 local terms energy: -214.066731 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -28.259 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: 155 Temperature: 1.050000 Total energy: -670.454250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.454250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.454250 (E_RNA) where: Base-Base interactions energy: -454.664 where: short stacking energy: -194.751 Base-Backbone interact. energy: -0.492 local terms energy: -215.297298 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -57.312 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -608.703982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.703982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703982 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -169.225 Base-Backbone interact. energy: -1.124 local terms energy: -199.698048 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -451.176995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.176995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.176995 (E_RNA) where: Base-Base interactions energy: -283.314 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.176 local terms energy: -167.686798 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -444.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313578 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.541 local terms energy: -157.312285 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -235.914475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.914475 (E_RNA) where: Base-Base interactions energy: -99.914 where: short stacking energy: -62.354 Base-Backbone interact. energy: 1.190 local terms energy: -137.191269 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: 10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -211.504770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504770 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -63.795 Base-Backbone interact. energy: 1.997 local terms energy: -129.808764 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: 4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -195.858038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.858038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.858038 (E_RNA) where: Base-Base interactions energy: -62.375 where: short stacking energy: -54.420 Base-Backbone interact. energy: 0.425 local terms energy: -133.907896 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: 10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -710.530686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.530686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.530686 (E_RNA) where: Base-Base interactions energy: -468.425 where: short stacking energy: -200.796 Base-Backbone interact. energy: -0.254 local terms energy: -241.851732 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -704.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.715721 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -188.176 Base-Backbone interact. energy: -1.261 local terms energy: -230.684403 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -697.070734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.070734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.070734 (E_RNA) where: Base-Base interactions energy: -480.644 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.820 local terms energy: -215.606896 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -24.393 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -613.580766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580766 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.728 local terms energy: -219.163288 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -56.114 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -615.807050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.807050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807050 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -166.530 Base-Backbone interact. energy: 1.696 local terms energy: -209.408143 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -460.364926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364926 (E_RNA) where: Base-Base interactions energy: -292.307 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.743 local terms energy: -167.315263 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -426.814475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.814475 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -106.669 Base-Backbone interact. energy: -0.208 local terms energy: -155.651903 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -14.231 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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -218.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.118615 (E_RNA) where: Base-Base interactions energy: -74.257 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.884 local terms energy: -142.977348 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: 0.971 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -261.767590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.767590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.767590 (E_RNA) where: Base-Base interactions energy: -107.765 where: short stacking energy: -69.321 Base-Backbone interact. energy: 4.167 local terms energy: -158.169486 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -199.716920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.716920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716920 (E_RNA) where: Base-Base interactions energy: -77.406 where: short stacking energy: -58.657 Base-Backbone interact. energy: -1.132 local terms energy: -121.178654 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 11.982 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -699.528047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.528047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.528047 (E_RNA) where: Base-Base interactions energy: -463.221 where: short stacking energy: -210.509 Base-Backbone interact. energy: -0.497 local terms energy: -235.810455 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -719.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.333882 (E_RNA) where: Base-Base interactions energy: -480.209 where: short stacking energy: -190.603 Base-Backbone interact. energy: 0.188 local terms energy: -239.312861 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -32.437 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -689.937944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.937944 (E_RNA) where: Base-Base interactions energy: -475.345 where: short stacking energy: -199.687 Base-Backbone interact. energy: -1.392 local terms energy: -213.200867 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -646.970129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.970129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.970129 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.646 local terms energy: -230.142751 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -56.392 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -596.868940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868940 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -163.964 Base-Backbone interact. energy: -1.180 local terms energy: -204.591863 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -37.079 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -490.330992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.330992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330992 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.726 local terms energy: -176.954585 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -35.540 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -408.174060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174060 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.060 local terms energy: -162.404920 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -17.169 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -232.472009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472009 (E_RNA) where: Base-Base interactions energy: -105.133 where: short stacking energy: -74.617 Base-Backbone interact. energy: -1.473 local terms energy: -125.865720 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -24.938 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -202.946434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.946434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.946434 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.543 local terms energy: -135.733608 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -23.448 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -213.527724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527724 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -61.569 Base-Backbone interact. energy: -1.070 local terms energy: -138.174822 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -7.066 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -738.861447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.861447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.861447 (E_RNA) where: Base-Base interactions energy: -497.646 where: short stacking energy: -217.733 Base-Backbone interact. energy: -2.220 local terms energy: -238.995744 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.054 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -683.596448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596448 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.475 local terms energy: -222.449669 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -693.808866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.808866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.808866 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -198.601 Base-Backbone interact. energy: 0.202 local terms energy: -230.888070 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -649.285525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.285525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.285525 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -189.488 Base-Backbone interact. energy: -1.103 local terms energy: -209.150871 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -589.184981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184981 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -176.149 Base-Backbone interact. energy: -0.328 local terms energy: -194.367793 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -449.960155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960155 (E_RNA) where: Base-Base interactions energy: -276.827 where: short stacking energy: -125.315 Base-Backbone interact. energy: -1.339 local terms energy: -171.794023 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -436.683719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.683719 (E_RNA) where: Base-Base interactions energy: -256.101 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.192 local terms energy: -180.390874 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -227.548476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.548476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548476 (E_RNA) where: Base-Base interactions energy: -80.674 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.109 local terms energy: -146.765117 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -216.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591182 (E_RNA) where: Base-Base interactions energy: -87.110 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.705 local terms energy: -128.776265 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -0.443 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -186.979394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.979394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.979394 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -52.507 Base-Backbone interact. energy: -0.629 local terms energy: -118.402728 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -732.879323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.879323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.879323 (E_RNA) where: Base-Base interactions energy: -488.204 where: short stacking energy: -220.302 Base-Backbone interact. energy: -1.815 local terms energy: -242.860151 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -67.043 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -677.073149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.073149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.073149 (E_RNA) where: Base-Base interactions energy: -470.015 where: short stacking energy: -202.158 Base-Backbone interact. energy: -0.709 local terms energy: -206.348692 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -689.132352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.132352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.132352 (E_RNA) where: Base-Base interactions energy: -457.739 where: short stacking energy: -202.753 Base-Backbone interact. energy: -0.216 local terms energy: -231.177160 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -642.125143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.125143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.125143 (E_RNA) where: Base-Base interactions energy: -446.316 where: short stacking energy: -194.279 Base-Backbone interact. energy: -0.782 local terms energy: -195.027065 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -53.315 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: 159 Temperature: 1.100000 Total energy: -614.462796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.462796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.462796 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.686 local terms energy: -212.346204 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -480.759122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759122 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -139.963 Base-Backbone interact. energy: 2.579 local terms energy: -178.529724 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -28.824 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -438.192259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.192259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.192259 (E_RNA) where: Base-Base interactions energy: -280.774 where: short stacking energy: -114.837 Base-Backbone interact. energy: -1.250 local terms energy: -156.167476 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -19.560 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -225.940325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940325 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -85.663 Base-Backbone interact. energy: 0.063 local terms energy: -126.734780 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -11.426 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -217.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.115296 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -50.798 Base-Backbone interact. energy: -1.145 local terms energy: -123.738224 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -201.434557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434557 (E_RNA) where: Base-Base interactions energy: -70.496 where: short stacking energy: -50.276 Base-Backbone interact. energy: 3.154 local terms energy: -134.091802 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -739.206748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.206748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.206748 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -209.343 Base-Backbone interact. energy: -0.348 local terms energy: -247.940177 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -675.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.606927 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -203.225 Base-Backbone interact. energy: -0.355 local terms energy: -226.636150 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -674.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.764543 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -198.348 Base-Backbone interact. energy: 0.090 local terms energy: -229.869885 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -56.337 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: 160 Temperature: 1.050000 Total energy: -637.677680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.677680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.677680 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -178.664 Base-Backbone interact. energy: 0.027 local terms energy: -223.939063 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -54.496 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -607.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254427 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.198 local terms energy: -216.320163 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -469.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922437 (E_RNA) where: Base-Base interactions energy: -283.092 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.566 local terms energy: -186.264697 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -30.207 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -359.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763845 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.806 local terms energy: -144.238828 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -218.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.541116 (E_RNA) where: Base-Base interactions energy: -69.901 where: short stacking energy: -61.734 Base-Backbone interact. energy: -0.405 local terms energy: -148.235404 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -25.152 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -200.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.598221 (E_RNA) where: Base-Base interactions energy: -63.132 where: short stacking energy: -39.780 Base-Backbone interact. energy: -1.141 local terms energy: -136.325003 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -14.133 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -196.811275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.811275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.811275 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.544 local terms energy: -135.133538 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -1.963 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -725.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.764182 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -219.397 Base-Backbone interact. energy: -0.625 local terms energy: -233.085905 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -32.925 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -685.373288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.373288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.373288 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.900 local terms energy: -207.820472 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -61.681 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -690.855416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.855416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.855416 (E_RNA) where: Base-Base interactions energy: -459.573 where: short stacking energy: -199.729 Base-Backbone interact. energy: 0.998 local terms energy: -232.280129 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -641.073186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.073186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.073186 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -191.750 Base-Backbone interact. energy: -1.089 local terms energy: -212.001658 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -590.290620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290620 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.412 local terms energy: -216.491767 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -528.764693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.764693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764693 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.396 local terms energy: -178.832712 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.459 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: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -379.113317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.113317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.113317 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -102.581 Base-Backbone interact. energy: 2.317 local terms energy: -175.632102 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -212.030401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.030401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.030401 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -58.750 Base-Backbone interact. energy: -1.074 local terms energy: -148.891942 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -24.642 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -206.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.528596 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -59.515 Base-Backbone interact. energy: -0.165 local terms energy: -138.268167 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: 4.209 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -195.723781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.723781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.723781 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -68.696 Base-Backbone interact. energy: 1.608 local terms energy: -114.289222 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -726.040823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.040823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.040823 (E_RNA) where: Base-Base interactions energy: -487.218 where: short stacking energy: -209.277 Base-Backbone interact. energy: -1.571 local terms energy: -237.252207 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -65.348 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -692.627147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.627147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.627147 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -190.614 Base-Backbone interact. energy: -1.061 local terms energy: -224.931682 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -670.938624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.938624 (E_RNA) where: Base-Base interactions energy: -452.466 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.770 local terms energy: -217.702308 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -59.383 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -673.063320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.063320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.063320 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.798 local terms energy: -227.752984 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.719048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719048 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.200 local terms energy: -192.825496 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -30.231 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -531.002596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002596 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -132.830 Base-Backbone interact. energy: 0.627 local terms energy: -186.124062 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -36.870 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -379.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613138 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.143 local terms energy: -163.194269 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -220.605539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.605539 (E_RNA) where: Base-Base interactions energy: -94.229 where: short stacking energy: -54.728 Base-Backbone interact. energy: -1.426 local terms energy: -124.950450 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -204.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.462001 (E_RNA) where: Base-Base interactions energy: -79.173 where: short stacking energy: -60.626 Base-Backbone interact. energy: 3.343 local terms energy: -128.631679 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -199.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.811246 (E_RNA) where: Base-Base interactions energy: -67.274 where: short stacking energy: -63.892 Base-Backbone interact. energy: 1.441 local terms energy: -133.977820 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -721.319627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.319627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.319627 (E_RNA) where: Base-Base interactions energy: -477.101 where: short stacking energy: -210.470 Base-Backbone interact. energy: -1.000 local terms energy: -243.218732 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -689.520224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.520224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.520224 (E_RNA) where: Base-Base interactions energy: -451.938 where: short stacking energy: -197.254 Base-Backbone interact. energy: -1.626 local terms energy: -235.956364 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -661.619984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.619984 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -188.413 Base-Backbone interact. energy: -0.465 local terms energy: -213.519156 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -688.325066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.325066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.325066 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -205.059 Base-Backbone interact. energy: -0.340 local terms energy: -227.437644 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -35.713 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.510592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510592 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.930 local terms energy: -184.168301 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557897 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -163.928 Base-Backbone interact. energy: 0.438 local terms energy: -168.266191 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -371.319439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.319439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.319439 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -109.383 Base-Backbone interact. energy: 1.029 local terms energy: -169.733855 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -198.301232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.301232 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -55.365 Base-Backbone interact. energy: -1.378 local terms energy: -129.822604 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: 9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -213.526703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.526703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.526703 (E_RNA) where: Base-Base interactions energy: -78.854 where: short stacking energy: -75.017 Base-Backbone interact. energy: 2.867 local terms energy: -137.539327 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -196.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.275925 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.507 local terms energy: -132.947840 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: 11.227 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -737.507569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.507569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.507569 (E_RNA) where: Base-Base interactions energy: -496.526 where: short stacking energy: -200.773 Base-Backbone interact. energy: -0.970 local terms energy: -240.012038 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -697.437625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.437625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.437625 (E_RNA) where: Base-Base interactions energy: -465.345 where: short stacking energy: -216.623 Base-Backbone interact. energy: -0.880 local terms energy: -231.212209 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -690.655534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.655534 (E_RNA) where: Base-Base interactions energy: -466.661 where: short stacking energy: -205.242 Base-Backbone interact. energy: -0.634 local terms energy: -223.360762 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -26.281 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: 164 Temperature: 1.050000 Total energy: -646.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622869 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -183.071 Base-Backbone interact. energy: -1.254 local terms energy: -216.719059 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -56.487 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -595.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544321 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -177.329 Base-Backbone interact. energy: -1.543 local terms energy: -200.038132 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -25.391 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -566.826449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826449 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -160.765 Base-Backbone interact. energy: 5.242 local terms energy: -194.844652 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -352.504360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.504360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504360 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.618 local terms energy: -148.587465 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -17.779 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -226.926989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.926989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.926989 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -74.070 Base-Backbone interact. energy: -1.398 local terms energy: -132.349548 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -214.682027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.682027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682027 (E_RNA) where: Base-Base interactions energy: -74.475 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.843 local terms energy: -139.364388 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: 6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -182.857507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.857507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.857507 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -45.970 Base-Backbone interact. energy: 0.837 local terms energy: -119.621806 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: 4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -747.608547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.608547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.608547 (E_RNA) where: Base-Base interactions energy: -505.332 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.876 local terms energy: -241.400846 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -694.664760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.664760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.664760 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -190.504 Base-Backbone interact. energy: 0.118 local terms energy: -246.810114 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -679.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.981367 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.448 local terms energy: -215.118023 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -24.409 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -653.627120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.627120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.627120 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -175.298 Base-Backbone interact. energy: 0.348 local terms energy: -203.044167 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -51.920 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -595.496925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496925 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.336 local terms energy: -216.868650 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -36.593 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -561.328392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328392 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -157.505 Base-Backbone interact. energy: 1.469 local terms energy: -204.171875 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -46.997 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -371.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.791380 (E_RNA) where: Base-Base interactions energy: -218.971 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.217 local terms energy: -152.603142 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -238.537571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.537571 (E_RNA) where: Base-Base interactions energy: -92.138 where: short stacking energy: -90.226 Base-Backbone interact. energy: 0.029 local terms energy: -146.428950 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -208.345978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.345978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.345978 (E_RNA) where: Base-Base interactions energy: -53.344 where: short stacking energy: -46.683 Base-Backbone interact. energy: 2.328 local terms energy: -157.330319 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -191.704719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.704719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.704719 (E_RNA) where: Base-Base interactions energy: -88.377 where: short stacking energy: -62.283 Base-Backbone interact. energy: 0.709 local terms energy: -104.036754 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -728.385468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.385468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.385468 (E_RNA) where: Base-Base interactions energy: -490.320 where: short stacking energy: -198.319 Base-Backbone interact. energy: -0.974 local terms energy: -237.091455 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -59.243 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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -698.045151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.045151 (E_RNA) where: Base-Base interactions energy: -468.152 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.809 local terms energy: -229.084020 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -62.893 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -669.600664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.600664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.600664 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -189.093 Base-Backbone interact. energy: 2.057 local terms energy: -219.563228 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -57.092 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -682.312394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.312394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.312394 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -176.363 Base-Backbone interact. energy: 0.096 local terms energy: -205.739914 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -51.980 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -591.375027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375027 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.269 local terms energy: -206.201070 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -55.272 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -554.536851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536851 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.410 local terms energy: -187.382490 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -363.577019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.577019 (E_RNA) where: Base-Base interactions energy: -195.388 where: short stacking energy: -95.666 Base-Backbone interact. energy: -1.506 local terms energy: -166.682926 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -212.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.998417 (E_RNA) where: Base-Base interactions energy: -72.963 where: short stacking energy: -64.187 Base-Backbone interact. energy: -1.417 local terms energy: -138.618395 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -214.083644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.083644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.083644 (E_RNA) where: Base-Base interactions energy: -92.600 where: short stacking energy: -52.207 Base-Backbone interact. energy: 1.466 local terms energy: -122.949410 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -217.271068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.271068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271068 (E_RNA) where: Base-Base interactions energy: -117.924 where: short stacking energy: -50.120 Base-Backbone interact. energy: 4.153 local terms energy: -103.499900 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: 11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -717.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.918187 (E_RNA) where: Base-Base interactions energy: -478.221 where: short stacking energy: -195.404 Base-Backbone interact. energy: -0.443 local terms energy: -239.254835 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -703.581814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.581814 (E_RNA) where: Base-Base interactions energy: -471.048 where: short stacking energy: -205.163 Base-Backbone interact. energy: 3.664 local terms energy: -236.197048 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -682.643775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.643775 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -185.689 Base-Backbone interact. energy: -1.037 local terms energy: -222.652045 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -664.953405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.953405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.953405 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -183.418 Base-Backbone interact. energy: -0.287 local terms energy: -213.279257 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -59.711 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -597.421024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421024 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.191 local terms energy: -222.741769 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -54.638 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -543.645062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.645062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645062 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -141.428 Base-Backbone interact. energy: -1.389 local terms energy: -194.087656 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -43.669 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -389.408103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408103 (E_RNA) where: Base-Base interactions energy: -216.315 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.622 local terms energy: -172.470692 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -22.830 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -212.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.642812 (E_RNA) where: Base-Base interactions energy: -83.769 where: short stacking energy: -69.779 Base-Backbone interact. energy: -1.107 local terms energy: -127.766895 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -3.804 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -201.202056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.202056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.202056 (E_RNA) where: Base-Base interactions energy: -83.043 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.138 local terms energy: -118.021198 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 10.188 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -214.026254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.026254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026254 (E_RNA) where: Base-Base interactions energy: -82.579 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.628 local terms energy: -130.819871 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -712.116170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.116170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.116170 (E_RNA) where: Base-Base interactions energy: -475.138 where: short stacking energy: -206.505 Base-Backbone interact. energy: 0.691 local terms energy: -237.669605 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -705.013481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.013481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.013481 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -217.928 Base-Backbone interact. energy: 1.255 local terms energy: -225.865496 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -63.632 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -680.722221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.722221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.722221 (E_RNA) where: Base-Base interactions energy: -452.589 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.667 local terms energy: -227.466397 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -652.249578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.249578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.249578 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -184.846 Base-Backbone interact. energy: -1.027 local terms energy: -226.540084 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -59.136 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198508 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.413 local terms energy: -191.472771 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -602.656022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656022 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -183.454 Base-Backbone interact. energy: 0.193 local terms energy: -216.771975 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -55.465 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -380.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456971 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.962 local terms energy: -165.243044 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -209.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.274699 (E_RNA) where: Base-Base interactions energy: -75.072 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.618 local terms energy: -133.585303 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -213.241873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.241873 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.817 local terms energy: -139.582758 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -197.745772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.745772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.745772 (E_RNA) where: Base-Base interactions energy: -71.151 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.017 local terms energy: -126.577911 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -711.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.715085 (E_RNA) where: Base-Base interactions energy: -462.916 where: short stacking energy: -201.256 Base-Backbone interact. energy: -0.382 local terms energy: -248.417236 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -33.988 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -698.873268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.873268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.873268 (E_RNA) where: Base-Base interactions energy: -459.272 where: short stacking energy: -200.284 Base-Backbone interact. energy: -0.904 local terms energy: -238.696453 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -68.905 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -663.868908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.868908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.868908 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -180.883 Base-Backbone interact. energy: -1.128 local terms energy: -198.304424 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -632.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.258445 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.778 local terms energy: -220.501271 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -586.729584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729584 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -156.217 Base-Backbone interact. energy: 0.613 local terms energy: -190.858613 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -553.596661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596661 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.345 local terms energy: -189.523719 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -45.811 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -374.086181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086181 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.091 local terms energy: -151.069140 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -214.811304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.811304 (E_RNA) where: Base-Base interactions energy: -94.270 where: short stacking energy: -80.205 Base-Backbone interact. energy: 0.965 local terms energy: -121.505449 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -198.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.911169 (E_RNA) where: Base-Base interactions energy: -65.555 where: short stacking energy: -56.428 Base-Backbone interact. energy: 0.782 local terms energy: -134.137710 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.099 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -189.292881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.292881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.292881 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.994 local terms energy: -127.201582 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: 3.421 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -730.391147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.391147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.391147 (E_RNA) where: Base-Base interactions energy: -500.661 where: short stacking energy: -204.599 Base-Backbone interact. energy: -1.611 local terms energy: -228.119648 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -690.087160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.087160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.087160 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -190.147 Base-Backbone interact. energy: 0.250 local terms energy: -229.901298 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -57.585 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -696.693429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.693429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.693429 (E_RNA) where: Base-Base interactions energy: -466.671 where: short stacking energy: -200.624 Base-Backbone interact. energy: 2.029 local terms energy: -232.051870 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -645.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.778423 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.912 local terms energy: -197.544188 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -54.085 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -602.518799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518799 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -167.729 Base-Backbone interact. energy: -1.268 local terms energy: -204.143347 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -531.458661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458661 (E_RNA) where: Base-Base interactions energy: -347.135 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.730 local terms energy: -183.593718 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -363.579068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.579068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.579068 (E_RNA) where: Base-Base interactions energy: -190.830 where: short stacking energy: -101.234 Base-Backbone interact. energy: -1.237 local terms energy: -171.511431 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -19.038 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -221.863714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.863714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.863714 (E_RNA) where: Base-Base interactions energy: -86.388 where: short stacking energy: -78.236 Base-Backbone interact. energy: 0.280 local terms energy: -135.755652 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -10.981 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -210.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.711901 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -57.458 Base-Backbone interact. energy: -1.260 local terms energy: -131.050356 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -203.549492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.549492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.549492 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -50.061 Base-Backbone interact. energy: 2.126 local terms energy: -135.266424 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: 9.971 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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -730.912992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.912992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.912992 (E_RNA) where: Base-Base interactions energy: -484.403 where: short stacking energy: -206.986 Base-Backbone interact. energy: -1.419 local terms energy: -245.090790 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -692.248475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.248475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.248475 (E_RNA) where: Base-Base interactions energy: -463.010 where: short stacking energy: -202.111 Base-Backbone interact. energy: -1.162 local terms energy: -228.076872 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -668.510079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.510079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.510079 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -192.130 Base-Backbone interact. energy: -0.626 local terms energy: -230.946469 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -58.309 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: 171 Temperature: 1.050000 Total energy: -656.116276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.116276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.116276 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -173.232 Base-Backbone interact. energy: 1.136 local terms energy: -207.826778 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -593.082070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082070 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.186 local terms energy: -201.172805 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -50.429 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -559.490334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490334 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.031 local terms energy: -203.428241 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -350.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049880 (E_RNA) where: Base-Base interactions energy: -197.527 where: short stacking energy: -88.838 Base-Backbone interact. energy: -1.053 local terms energy: -151.469646 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.578 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -226.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.501205 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -68.627 Base-Backbone interact. energy: -1.257 local terms energy: -137.945264 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -202.164025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.164025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.164025 (E_RNA) where: Base-Base interactions energy: -64.203 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.096 local terms energy: -137.865194 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -185.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.035213 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.735 local terms energy: -121.835362 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -726.149406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.149406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.149406 (E_RNA) where: Base-Base interactions energy: -482.370 where: short stacking energy: -209.391 Base-Backbone interact. energy: -2.517 local terms energy: -241.261786 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -717.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.891319 (E_RNA) where: Base-Base interactions energy: -497.109 where: short stacking energy: -195.348 Base-Backbone interact. energy: 0.124 local terms energy: -220.905828 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -671.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.365124 (E_RNA) where: Base-Base interactions energy: -456.686 where: short stacking energy: -188.253 Base-Backbone interact. energy: -0.081 local terms energy: -214.598366 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -657.655628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.655628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.655628 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -179.790 Base-Backbone interact. energy: 1.417 local terms energy: -212.039805 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069338 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.568 local terms energy: -193.826992 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -520.373480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.373480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373480 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.695 local terms energy: -186.927218 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -41.630 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -338.829953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829953 (E_RNA) where: Base-Base interactions energy: -184.387 where: short stacking energy: -94.896 Base-Backbone interact. energy: -1.265 local terms energy: -153.178209 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -268.111685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.111685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.111685 (E_RNA) where: Base-Base interactions energy: -134.288 where: short stacking energy: -66.854 Base-Backbone interact. energy: 4.113 local terms energy: -137.936532 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -200.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551049 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.974 local terms energy: -138.997986 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -207.528265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.528265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.528265 (E_RNA) where: Base-Base interactions energy: -95.073 where: short stacking energy: -57.040 Base-Backbone interact. energy: -0.647 local terms energy: -111.808753 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -741.100361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.100361 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.737 local terms energy: -238.526416 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -714.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.623578 (E_RNA) where: Base-Base interactions energy: -474.195 where: short stacking energy: -201.918 Base-Backbone interact. energy: -0.708 local terms energy: -239.720198 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -57.975 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -686.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.114282 (E_RNA) where: Base-Base interactions energy: -461.767 where: short stacking energy: -194.239 Base-Backbone interact. energy: 4.016 local terms energy: -228.363648 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -649.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.851527 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.680 local terms energy: -218.760637 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.959643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959643 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -139.578 Base-Backbone interact. energy: -1.545 local terms energy: -182.028673 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -34.397 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -528.944648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.944648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944648 (E_RNA) where: Base-Base interactions energy: -333.353 where: short stacking energy: -145.916 Base-Backbone interact. energy: -1.239 local terms energy: -194.353007 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -369.429689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.429689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429689 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -90.925 Base-Backbone interact. energy: -1.152 local terms energy: -162.568725 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -250.326002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.326002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.326002 (E_RNA) where: Base-Base interactions energy: -106.738 where: short stacking energy: -77.022 Base-Backbone interact. energy: 3.405 local terms energy: -146.992813 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -197.564727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.564727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.564727 (E_RNA) where: Base-Base interactions energy: -88.897 where: short stacking energy: -60.532 Base-Backbone interact. energy: -1.337 local terms energy: -107.330816 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 8.054 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -189.575614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575614 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -52.255 Base-Backbone interact. energy: -1.197 local terms energy: -102.680280 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: 13.092 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -728.604957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.604957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.604957 (E_RNA) where: Base-Base interactions energy: -499.538 where: short stacking energy: -193.441 Base-Backbone interact. energy: -0.266 local terms energy: -228.801860 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -59.665 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -723.056964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.056964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.056964 (E_RNA) where: Base-Base interactions energy: -486.068 where: short stacking energy: -199.437 Base-Backbone interact. energy: -1.455 local terms energy: -235.534319 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -677.689232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.689232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.689232 (E_RNA) where: Base-Base interactions energy: -450.149 where: short stacking energy: -192.101 Base-Backbone interact. energy: -0.732 local terms energy: -226.808150 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -634.392287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.392287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392287 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -181.385 Base-Backbone interact. energy: -1.858 local terms energy: -203.588508 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -561.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745478 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -153.767 Base-Backbone interact. energy: 1.335 local terms energy: -188.999083 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.604855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604855 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -137.231 Base-Backbone interact. energy: 0.004 local terms energy: -195.018508 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -39.826 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -403.238185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.238185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.238185 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.955 local terms energy: -163.223416 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -15.355 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -239.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.098162 (E_RNA) where: Base-Base interactions energy: -84.689 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.564 local terms energy: -153.845210 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -11.575 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -203.331498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.331498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.331498 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -64.244 Base-Backbone interact. energy: 4.003 local terms energy: -131.183134 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -214.373449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.373449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.373449 (E_RNA) where: Base-Base interactions energy: -109.070 where: short stacking energy: -68.725 Base-Backbone interact. energy: 4.704 local terms energy: -110.007656 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -725.404697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.404697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.404697 (E_RNA) where: Base-Base interactions energy: -484.982 where: short stacking energy: -215.998 Base-Backbone interact. energy: -0.576 local terms energy: -239.845805 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -721.579729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.579729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.579729 (E_RNA) where: Base-Base interactions energy: -492.255 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.466 local terms energy: -228.858560 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -61.453 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -663.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.312515 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -189.696 Base-Backbone interact. energy: 1.168 local terms energy: -218.440556 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -59.562 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -673.782868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.782868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.782868 (E_RNA) where: Base-Base interactions energy: -469.026 where: short stacking energy: -193.159 Base-Backbone interact. energy: -0.570 local terms energy: -204.187468 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -587.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503612 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.033 local terms energy: -209.054069 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -542.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359076 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.280 local terms energy: -182.986137 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -449.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405147 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -104.107 Base-Backbone interact. energy: -1.372 local terms energy: -166.523666 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -19.681 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -221.021431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.021431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.021431 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.110 local terms energy: -134.308165 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: 0.691 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -210.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.901666 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -44.685 Base-Backbone interact. energy: 0.147 local terms energy: -160.148626 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -27.825 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -202.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.371669 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -75.073 Base-Backbone interact. energy: 1.971 local terms energy: -119.132670 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -728.138551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.138551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.138551 (E_RNA) where: Base-Base interactions energy: -506.682 where: short stacking energy: -200.844 Base-Backbone interact. energy: -1.049 local terms energy: -220.408264 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -53.829 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -691.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.288623 (E_RNA) where: Base-Base interactions energy: -455.873 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.755 local terms energy: -234.661256 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -678.228616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.228616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.228616 (E_RNA) where: Base-Base interactions energy: -461.263 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.113 local terms energy: -216.852696 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -633.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057892 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -169.866 Base-Backbone interact. energy: -1.812 local terms energy: -218.970086 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -573.872896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872896 (E_RNA) where: Base-Base interactions energy: -366.225 where: short stacking energy: -173.892 Base-Backbone interact. energy: -1.570 local terms energy: -206.078083 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -532.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330053 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.399 local terms energy: -185.924127 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -435.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.675813 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -126.878 Base-Backbone interact. energy: 1.012 local terms energy: -168.739412 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -248.412753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.412753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.412753 (E_RNA) where: Base-Base interactions energy: -116.325 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.988 local terms energy: -131.099626 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -201.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.073962 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -69.724 Base-Backbone interact. energy: 1.397 local terms energy: -129.765118 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -213.358472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358472 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.143 local terms energy: -152.369747 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -21.220 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -734.392814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.392814 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -195.467 Base-Backbone interact. energy: -1.944 local terms energy: -226.059650 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -702.368391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.368391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.368391 (E_RNA) where: Base-Base interactions energy: -465.454 where: short stacking energy: -200.958 Base-Backbone interact. energy: 0.128 local terms energy: -237.042554 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -32.150 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -677.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.146874 (E_RNA) where: Base-Base interactions energy: -451.299 where: short stacking energy: -191.996 Base-Backbone interact. energy: -1.585 local terms energy: -224.262110 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -55.433 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: 177 Temperature: 1.050000 Total energy: -648.028391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.028391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.028391 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -189.806 Base-Backbone interact. energy: -1.964 local terms energy: -211.567343 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -562.527074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527074 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -144.389 Base-Backbone interact. energy: 1.241 local terms energy: -202.464549 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -551.273171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273171 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -156.751 Base-Backbone interact. energy: 0.682 local terms energy: -190.186468 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -459.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556477 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.638 local terms energy: -181.404155 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -220.690146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.690146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.690146 (E_RNA) where: Base-Base interactions energy: -86.215 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.847 local terms energy: -133.627780 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -242.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.003425 (E_RNA) where: Base-Base interactions energy: -103.108 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.560 local terms energy: -138.336326 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -15.824 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -202.687776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.687776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.687776 (E_RNA) where: Base-Base interactions energy: -68.259 where: short stacking energy: -68.158 Base-Backbone interact. energy: -1.739 local terms energy: -132.689146 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -720.051340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.051340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.051340 (E_RNA) where: Base-Base interactions energy: -481.019 where: short stacking energy: -202.573 Base-Backbone interact. energy: -1.329 local terms energy: -237.702554 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -723.669041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.669041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.669041 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -215.199 Base-Backbone interact. energy: 0.584 local terms energy: -239.373264 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -662.746487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.746487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.746487 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -194.448 Base-Backbone interact. energy: -2.575 local terms energy: -217.882780 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -659.949975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.949975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.949975 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -195.299 Base-Backbone interact. energy: -0.930 local terms energy: -213.359095 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -567.620214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620214 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.867 local terms energy: -188.145171 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -566.533354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533354 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.147 local terms energy: -197.981065 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -42.995 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -428.976126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.976126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.976126 (E_RNA) where: Base-Base interactions energy: -246.145 where: short stacking energy: -108.672 Base-Backbone interact. energy: -2.133 local terms energy: -180.697891 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -210.063899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.063899 (E_RNA) where: Base-Base interactions energy: -75.682 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.800 local terms energy: -133.582489 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -262.174601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.174601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.174601 (E_RNA) where: Base-Base interactions energy: -126.485 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.296 local terms energy: -135.393694 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -186.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.078715 (E_RNA) where: Base-Base interactions energy: -60.761 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.317 local terms energy: -125.000306 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: 10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -735.343506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.343506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.343506 (E_RNA) where: Base-Base interactions energy: -491.781 where: short stacking energy: -218.339 Base-Backbone interact. energy: -1.650 local terms energy: -241.911999 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -685.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.292754 (E_RNA) where: Base-Base interactions energy: -469.041 where: short stacking energy: -191.647 Base-Backbone interact. energy: -0.802 local terms energy: -215.449676 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -52.564 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -672.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.164844 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -187.159 Base-Backbone interact. energy: -0.820 local terms energy: -219.171210 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -53.489 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -684.553568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.553568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.553568 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -211.778 Base-Backbone interact. energy: -1.303 local terms energy: -212.971306 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -585.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337668 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -176.099 Base-Backbone interact. energy: -1.286 local terms energy: -189.426256 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.016 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -545.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094463 (E_RNA) where: Base-Base interactions energy: -346.803 where: short stacking energy: -162.279 Base-Backbone interact. energy: 1.004 local terms energy: -199.295693 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -42.576 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -444.056068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.056068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.056068 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -120.199 Base-Backbone interact. energy: -0.650 local terms energy: -165.631897 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -277.154289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.154289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.154289 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -75.190 Base-Backbone interact. energy: -1.758 local terms energy: -143.589770 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -14.448 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -218.792785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.792785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792785 (E_RNA) where: Base-Base interactions energy: -88.964 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.964 local terms energy: -128.864572 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 1.427 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -195.683216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.683216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.683216 (E_RNA) where: Base-Base interactions energy: -60.031 where: short stacking energy: -52.511 Base-Backbone interact. energy: -1.033 local terms energy: -134.619279 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -707.629817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.629817 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -209.440 Base-Backbone interact. energy: -0.459 local terms energy: -235.671598 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -31.999 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -701.557116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.557116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.557116 (E_RNA) where: Base-Base interactions energy: -479.025 where: short stacking energy: -198.347 Base-Backbone interact. energy: -0.856 local terms energy: -221.676047 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -707.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332464 (E_RNA) where: Base-Base interactions energy: -482.678 where: short stacking energy: -208.054 Base-Backbone interact. energy: -1.035 local terms energy: -223.620013 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -30.814 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -648.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.664973 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.644 local terms energy: -208.877599 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -52.564 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257981 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -137.157 Base-Backbone interact. energy: 2.332 local terms energy: -181.879223 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -25.137 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.866534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866534 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -164.699 Base-Backbone interact. energy: 1.145 local terms energy: -192.165439 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -415.122965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.122965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.122965 (E_RNA) where: Base-Base interactions energy: -253.651 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.067 local terms energy: -161.404069 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -275.261518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261518 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -85.077 Base-Backbone interact. energy: 0.857 local terms energy: -135.698180 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -217.590312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.590312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.590312 (E_RNA) where: Base-Base interactions energy: -87.140 where: short stacking energy: -54.720 Base-Backbone interact. energy: -1.687 local terms energy: -128.762814 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: 3.241 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -197.332966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.332966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.332966 (E_RNA) where: Base-Base interactions energy: -80.452 where: short stacking energy: -76.780 Base-Backbone interact. energy: -1.055 local terms energy: -115.826388 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: 3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -705.322818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.322818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.322818 (E_RNA) where: Base-Base interactions energy: -475.925 where: short stacking energy: -205.259 Base-Backbone interact. energy: -0.906 local terms energy: -228.491886 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -57.783 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -710.094166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.094166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.094166 (E_RNA) where: Base-Base interactions energy: -468.314 where: short stacking energy: -204.993 Base-Backbone interact. energy: -0.284 local terms energy: -241.496069 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -59.387 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -677.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.507356 (E_RNA) where: Base-Base interactions energy: -455.478 where: short stacking energy: -189.241 Base-Backbone interact. energy: -1.287 local terms energy: -220.742430 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -56.150 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -677.357756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.357756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.357756 (E_RNA) where: Base-Base interactions energy: -453.509 where: short stacking energy: -192.035 Base-Backbone interact. energy: -0.997 local terms energy: -222.851558 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -60.071 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: 181 Temperature: 1.100000 Total energy: -550.068118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068118 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -147.639 Base-Backbone interact. energy: 2.501 local terms energy: -194.563599 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -576.033706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033706 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -163.319 Base-Backbone interact. energy: 2.236 local terms energy: -194.072451 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -20.229 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -437.247662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247662 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -111.243 Base-Backbone interact. energy: -3.008 local terms energy: -156.138668 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -17.613 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -314.729650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.729650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.729650 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.588 local terms energy: -130.108260 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: 1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -233.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.634619 (E_RNA) where: Base-Base interactions energy: -85.128 where: short stacking energy: -62.284 Base-Backbone interact. energy: 0.673 local terms energy: -149.179415 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -200.150521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150521 (E_RNA) where: Base-Base interactions energy: -78.290 where: short stacking energy: -65.949 Base-Backbone interact. energy: 1.435 local terms energy: -123.295602 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -6.656 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -727.732944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.732944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.732944 (E_RNA) where: Base-Base interactions energy: -491.908 where: short stacking energy: -214.675 Base-Backbone interact. energy: 0.596 local terms energy: -236.420957 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -57.585 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: 182 Temperature: 0.950000 Total energy: -682.695176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.695176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.695176 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -203.204 Base-Backbone interact. energy: -0.513 local terms energy: -224.193044 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -54.890 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -706.343967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.343967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.343967 (E_RNA) where: Base-Base interactions energy: -475.172 where: short stacking energy: -189.279 Base-Backbone interact. energy: -1.267 local terms energy: -229.904433 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -60.353 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -645.741768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.741768 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -166.917 Base-Backbone interact. energy: 2.833 local terms energy: -227.818316 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -31.827 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -535.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492851 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.781 local terms energy: -178.953803 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -507.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836312 (E_RNA) where: Base-Base interactions energy: -317.772 where: short stacking energy: -140.882 Base-Backbone interact. energy: 0.313 local terms energy: -190.378106 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -456.497071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497071 (E_RNA) where: Base-Base interactions energy: -286.519 where: short stacking energy: -121.775 Base-Backbone interact. energy: -1.061 local terms energy: -168.916265 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -318.980709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.980709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.980709 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.355 local terms energy: -164.624390 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -23.971 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -258.322675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322675 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.146 local terms energy: -115.572464 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.914 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -199.269211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.269211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.269211 (E_RNA) where: Base-Base interactions energy: -60.575 where: short stacking energy: -42.841 Base-Backbone interact. energy: -1.179 local terms energy: -137.515479 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -719.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.533181 (E_RNA) where: Base-Base interactions energy: -493.158 where: short stacking energy: -215.225 Base-Backbone interact. energy: -1.071 local terms energy: -225.304835 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -64.088 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -707.914013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.914013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.914013 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -198.841 Base-Backbone interact. energy: -1.110 local terms energy: -235.923601 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -684.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.677819 (E_RNA) where: Base-Base interactions energy: -451.120 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.728 local terms energy: -232.829881 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -62.190 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -647.617953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.617953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.617953 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -180.471 Base-Backbone interact. energy: 0.611 local terms energy: -202.581131 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -596.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342986 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -171.707 Base-Backbone interact. energy: -1.095 local terms energy: -216.866130 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -478.127066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.127066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127066 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -147.111 Base-Backbone interact. energy: 5.115 local terms energy: -186.513614 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -37.275 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -362.510417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.510417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.510417 (E_RNA) where: Base-Base interactions energy: -212.344 where: short stacking energy: -89.728 Base-Backbone interact. energy: -2.570 local terms energy: -147.595851 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -314.615584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.615584 (E_RNA) where: Base-Base interactions energy: -159.963 where: short stacking energy: -91.804 Base-Backbone interact. energy: 1.126 local terms energy: -155.778305 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -10.834 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -238.704589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.704589 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.756 local terms energy: -149.038109 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -7.157 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -195.936897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.936897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.936897 (E_RNA) where: Base-Base interactions energy: -71.443 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.579 local terms energy: -123.914221 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -7.525 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -739.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.778648 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -209.248 Base-Backbone interact. energy: -1.578 local terms energy: -247.218619 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -700.065613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.065613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.065613 (E_RNA) where: Base-Base interactions energy: -483.120 where: short stacking energy: -192.902 Base-Backbone interact. energy: 0.485 local terms energy: -217.431015 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -666.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.808666 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -201.447 Base-Backbone interact. energy: -1.347 local terms energy: -224.884328 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -665.214373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.214373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.214373 (E_RNA) where: Base-Base interactions energy: -459.439 where: short stacking energy: -196.330 Base-Backbone interact. energy: 1.955 local terms energy: -207.730579 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -523.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733540 (E_RNA) where: Base-Base interactions energy: -337.889 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.426 local terms energy: -185.418348 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -545.541711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541711 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.402 local terms energy: -186.836127 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -40.479 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -333.112979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.112979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.112979 (E_RNA) where: Base-Base interactions energy: -174.671 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.237 local terms energy: -158.204314 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -306.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.220678 (E_RNA) where: Base-Base interactions energy: -172.617 where: short stacking energy: -102.326 Base-Backbone interact. energy: 1.324 local terms energy: -134.928329 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -212.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514785 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -39.680 Base-Backbone interact. energy: 0.213 local terms energy: -125.710032 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: 8.882 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -187.013424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.013424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.013424 (E_RNA) where: Base-Base interactions energy: -73.012 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.407 local terms energy: -113.595296 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: 9.169 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -730.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.687915 (E_RNA) where: Base-Base interactions energy: -499.428 where: short stacking energy: -213.604 Base-Backbone interact. energy: -1.513 local terms energy: -229.746831 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -681.592234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.592234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.592234 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -210.211 Base-Backbone interact. energy: 1.069 local terms energy: -239.314398 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -33.179 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -670.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.991654 (E_RNA) where: Base-Base interactions energy: -454.318 where: short stacking energy: -193.633 Base-Backbone interact. energy: 0.323 local terms energy: -216.997082 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -657.321960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.321960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.321960 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -191.924 Base-Backbone interact. energy: 0.098 local terms energy: -226.992876 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -56.879 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: 185 Temperature: 1.100000 Total energy: -555.984620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984620 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.122 local terms energy: -184.156081 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.900485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.900485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900485 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.939 local terms energy: -178.606577 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -42.029 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -329.396951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.396951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.396951 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -100.328 Base-Backbone interact. energy: -0.372 local terms energy: -169.349569 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -26.904 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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -306.911836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911836 (E_RNA) where: Base-Base interactions energy: -160.142 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.509 local terms energy: -146.260231 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -13.727 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -205.780865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.780865 (E_RNA) where: Base-Base interactions energy: -82.455 where: short stacking energy: -67.907 Base-Backbone interact. energy: 5.395 local terms energy: -128.721743 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.541303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.541303 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.297 local terms energy: -114.982015 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 8.779 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -745.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.923270 (E_RNA) where: Base-Base interactions energy: -500.126 where: short stacking energy: -221.793 Base-Backbone interact. energy: -1.042 local terms energy: -244.755743 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -689.241276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.241276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.241276 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -199.419 Base-Backbone interact. energy: -0.452 local terms energy: -228.414044 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -652.488406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.488406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.488406 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -197.406 Base-Backbone interact. energy: 1.161 local terms energy: -214.114577 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -626.433084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.433084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.433084 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.298 local terms energy: -217.319707 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -532.418611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418611 (E_RNA) where: Base-Base interactions energy: -341.520 where: short stacking energy: -143.564 Base-Backbone interact. energy: -1.586 local terms energy: -189.312094 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -576.128280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128280 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.712 local terms energy: -180.505571 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -325.203309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.203309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.203309 (E_RNA) where: Base-Base interactions energy: -184.248 where: short stacking energy: -93.681 Base-Backbone interact. energy: 0.161 local terms energy: -141.115733 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -9.070 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -272.253534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.253534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.253534 (E_RNA) where: Base-Base interactions energy: -133.033 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.173 local terms energy: -139.047649 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -205.674623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.674623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.674623 (E_RNA) where: Base-Base interactions energy: -83.780 where: short stacking energy: -63.682 Base-Backbone interact. energy: 0.415 local terms energy: -122.309072 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -21.955 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -201.589828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589828 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -72.156 Base-Backbone interact. energy: 0.461 local terms energy: -121.944782 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -1.980 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -733.823985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.823985 (E_RNA) where: Base-Base interactions energy: -500.864 where: short stacking energy: -200.102 Base-Backbone interact. energy: -0.838 local terms energy: -232.121219 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -688.378320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.378320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.378320 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -197.641 Base-Backbone interact. energy: -1.422 local terms energy: -238.697473 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -61.626 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -663.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.244461 (E_RNA) where: Base-Base interactions energy: -455.392 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.846 local terms energy: -207.005631 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -675.967996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967996 (E_RNA) where: Base-Base interactions energy: -464.634 where: short stacking energy: -177.380 Base-Backbone interact. energy: 0.497 local terms energy: -211.831919 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -561.835127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835127 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.590 local terms energy: -196.640915 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -579.608859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608859 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -166.738 Base-Backbone interact. energy: 0.601 local terms energy: -190.920040 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -342.843086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.843086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843086 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.147 local terms energy: -175.041257 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -294.344474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.344474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.344474 (E_RNA) where: Base-Base interactions energy: -168.432 where: short stacking energy: -87.687 Base-Backbone interact. energy: -1.550 local terms energy: -124.361938 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -6.909 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -238.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837125 (E_RNA) where: Base-Base interactions energy: -102.151 where: short stacking energy: -76.074 Base-Backbone interact. energy: 1.065 local terms energy: -137.751774 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -189.054118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.054118 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -48.634 Base-Backbone interact. energy: 2.731 local terms energy: -140.159666 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: 5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -718.977261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.977261 (E_RNA) where: Base-Base interactions energy: -486.171 where: short stacking energy: -208.096 Base-Backbone interact. energy: 0.160 local terms energy: -232.966919 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -703.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.787871 (E_RNA) where: Base-Base interactions energy: -462.636 where: short stacking energy: -209.911 Base-Backbone interact. energy: -0.528 local terms energy: -240.623896 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -691.060192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.060192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.060192 (E_RNA) where: Base-Base interactions energy: -482.959 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.382 local terms energy: -207.720000 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.850 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -613.986629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.986629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986629 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.042 local terms energy: -210.023239 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -43.176 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -610.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.258288 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -169.537 Base-Backbone interact. energy: -3.694 local terms energy: -202.487315 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -543.885225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885225 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.109 local terms energy: -196.082557 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -322.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888152 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.285 local terms energy: -128.815162 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -13.709 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -338.872127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872127 (E_RNA) where: Base-Base interactions energy: -183.844 where: short stacking energy: -81.067 Base-Backbone interact. energy: -1.318 local terms energy: -153.710358 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -206.630309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.630309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.630309 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -48.166 Base-Backbone interact. energy: 2.205 local terms energy: -138.673716 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: 6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -195.027279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.027279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027279 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -51.644 Base-Backbone interact. energy: 0.378 local terms energy: -126.974682 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -733.796821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.796821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.796821 (E_RNA) where: Base-Base interactions energy: -500.476 where: short stacking energy: -216.448 Base-Backbone interact. energy: -1.987 local terms energy: -231.333805 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -71.308 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -709.719230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.719230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.719230 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -200.844 Base-Backbone interact. energy: 0.315 local terms energy: -213.436313 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -54.296 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -703.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.227304 (E_RNA) where: Base-Base interactions energy: -462.695 where: short stacking energy: -191.111 Base-Backbone interact. energy: -1.686 local terms energy: -238.846404 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -28.496 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -622.417422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.417422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.417422 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.228 local terms energy: -201.265061 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -572.830336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830336 (E_RNA) where: Base-Base interactions energy: -364.376 where: short stacking energy: -167.451 Base-Backbone interact. energy: 2.645 local terms energy: -211.099511 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.629098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.629098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629098 (E_RNA) where: Base-Base interactions energy: -339.390 where: short stacking energy: -143.678 Base-Backbone interact. energy: -1.631 local terms energy: -183.607571 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -331.603801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.603801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.603801 (E_RNA) where: Base-Base interactions energy: -182.089 where: short stacking energy: -86.176 Base-Backbone interact. energy: 0.026 local terms energy: -149.540344 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -28.303 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -332.681057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.681057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.681057 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -88.656 Base-Backbone interact. energy: -0.530 local terms energy: -146.285136 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -26.630 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -208.705874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.705874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.705874 (E_RNA) where: Base-Base interactions energy: -88.457 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.571 local terms energy: -119.677880 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -196.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.265150 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -53.851 Base-Backbone interact. energy: 1.192 local terms energy: -130.938785 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -732.103257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.103257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.103257 (E_RNA) where: Base-Base interactions energy: -480.712 where: short stacking energy: -210.489 Base-Backbone interact. energy: -1.162 local terms energy: -250.229315 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -712.520263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.520263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.520263 (E_RNA) where: Base-Base interactions energy: -487.525 where: short stacking energy: -202.090 Base-Backbone interact. energy: 1.879 local terms energy: -226.874354 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -702.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584935 (E_RNA) where: Base-Base interactions energy: -474.739 where: short stacking energy: -207.945 Base-Backbone interact. energy: -0.291 local terms energy: -227.555041 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.419773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419773 (E_RNA) where: Base-Base interactions energy: -408.724 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.725 local terms energy: -183.970818 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -567.547219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547219 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -162.714 Base-Backbone interact. energy: 0.402 local terms energy: -182.018208 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -518.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.036898 (E_RNA) where: Base-Base interactions energy: -339.467 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.282 local terms energy: -178.288205 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -26.660 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -364.591088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.591088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.591088 (E_RNA) where: Base-Base interactions energy: -200.631 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.404 local terms energy: -163.556431 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -268.505969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.505969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.505969 (E_RNA) where: Base-Base interactions energy: -123.118 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.822 local terms energy: -144.566066 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -201.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.748826 (E_RNA) where: Base-Base interactions energy: -82.661 where: short stacking energy: -54.090 Base-Backbone interact. energy: 0.152 local terms energy: -119.239898 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -256.400620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.400620 (E_RNA) where: Base-Base interactions energy: -114.817 where: short stacking energy: -75.443 Base-Backbone interact. energy: 0.926 local terms energy: -142.510231 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -2.651 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -715.188210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.188210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.188210 (E_RNA) where: Base-Base interactions energy: -476.184 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.014 local terms energy: -238.989528 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -695.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.283606 (E_RNA) where: Base-Base interactions energy: -474.652 where: short stacking energy: -186.974 Base-Backbone interact. energy: 0.259 local terms energy: -220.890846 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -676.002431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.002431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.002431 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.955 local terms energy: -225.395515 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -60.761 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -608.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524581 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.236 local terms energy: -208.095231 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -579.491861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491861 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.705 local terms energy: -205.235793 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -509.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.144443 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.416 local terms energy: -176.323836 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -358.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055426 (E_RNA) where: Base-Base interactions energy: -199.712 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.742 local terms energy: -157.601796 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -219.666552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.666552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.666552 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -79.537 Base-Backbone interact. energy: 1.324 local terms energy: -130.081854 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -218.013571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.013571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.013571 (E_RNA) where: Base-Base interactions energy: -70.521 where: short stacking energy: -60.087 Base-Backbone interact. energy: 2.334 local terms energy: -149.825953 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -31.812 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -256.886979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.886979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886979 (E_RNA) where: Base-Base interactions energy: -113.177 where: short stacking energy: -70.923 Base-Backbone interact. energy: -1.789 local terms energy: -141.921042 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -731.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.200728 (E_RNA) where: Base-Base interactions energy: -505.871 where: short stacking energy: -217.237 Base-Backbone interact. energy: -0.282 local terms energy: -225.048287 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -747.062574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.062574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.062574 (E_RNA) where: Base-Base interactions energy: -507.342 where: short stacking energy: -225.345 Base-Backbone interact. energy: -0.891 local terms energy: -238.830392 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -694.892169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.892169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.892169 (E_RNA) where: Base-Base interactions energy: -460.200 where: short stacking energy: -197.618 Base-Backbone interact. energy: -1.915 local terms energy: -232.777672 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.177377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177377 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -156.269 Base-Backbone interact. energy: -1.318 local terms energy: -192.078922 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -572.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293532 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.508 local terms energy: -192.336318 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -490.681196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681196 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.661 local terms energy: -199.970354 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -390.907405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.907405 (E_RNA) where: Base-Base interactions energy: -217.081 where: short stacking energy: -106.892 Base-Backbone interact. energy: -1.693 local terms energy: -172.134124 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -25.044 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -241.306852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.306852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.306852 (E_RNA) where: Base-Base interactions energy: -107.973 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.341 local terms energy: -132.992046 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -236.477601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.477601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.477601 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -44.607 Base-Backbone interact. energy: 3.532 local terms energy: -123.194492 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -191.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.311199 (E_RNA) where: Base-Base interactions energy: -74.825 where: short stacking energy: -41.958 Base-Backbone interact. energy: -1.036 local terms energy: -115.450233 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -716.402542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.402542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.402542 (E_RNA) where: Base-Base interactions energy: -482.827 where: short stacking energy: -202.758 Base-Backbone interact. energy: -1.769 local terms energy: -231.806909 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -55.550 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -735.140782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.140782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.140782 (E_RNA) where: Base-Base interactions energy: -502.845 where: short stacking energy: -210.497 Base-Backbone interact. energy: -1.089 local terms energy: -231.206169 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -62.829 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -662.101240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.101240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.101240 (E_RNA) where: Base-Base interactions energy: -450.142 where: short stacking energy: -188.698 Base-Backbone interact. energy: -1.718 local terms energy: -210.241174 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.651718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651718 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -164.793 Base-Backbone interact. energy: -1.065 local terms energy: -192.063829 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -549.393771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393771 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.562 local terms energy: -196.353582 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.357 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -462.637267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637267 (E_RNA) where: Base-Base interactions energy: -286.005 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.121 local terms energy: -177.752960 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -25.720 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -340.532145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.532145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.532145 (E_RNA) where: Base-Base interactions energy: -178.721 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.674 local terms energy: -161.136613 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -258.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.825202 (E_RNA) where: Base-Base interactions energy: -118.873 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.992 local terms energy: -138.959594 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -202.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652010 (E_RNA) where: Base-Base interactions energy: -74.537 where: short stacking energy: -53.352 Base-Backbone interact. energy: 3.300 local terms energy: -131.414653 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -245.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.688980 (E_RNA) where: Base-Base interactions energy: -112.253 where: short stacking energy: -68.709 Base-Backbone interact. energy: 1.601 local terms energy: -135.037723 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: 5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -727.922967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.922967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.922967 (E_RNA) where: Base-Base interactions energy: -493.741 where: short stacking energy: -202.428 Base-Backbone interact. energy: -0.451 local terms energy: -233.731235 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -62.228 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -726.480138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.480138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.480138 (E_RNA) where: Base-Base interactions energy: -495.202 where: short stacking energy: -208.846 Base-Backbone interact. energy: 0.157 local terms energy: -231.434506 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -660.271143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.271143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.271143 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.133 local terms energy: -215.042905 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -55.619 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -625.090831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.090831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.090831 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -166.238 Base-Backbone interact. energy: -1.204 local terms energy: -193.611453 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -541.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960969 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.447 local terms energy: -193.033487 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -43.656 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: 194 Temperature: 1.150000 Total energy: -464.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.654718 (E_RNA) where: Base-Base interactions energy: -282.626 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.255 local terms energy: -181.774059 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -33.936 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -331.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617718 (E_RNA) where: Base-Base interactions energy: -165.581 where: short stacking energy: -103.616 Base-Backbone interact. energy: 1.857 local terms energy: -167.893003 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -22.929 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -297.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.493823 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -97.558 Base-Backbone interact. energy: 3.715 local terms energy: -136.591595 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -205.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855609 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -62.035 Base-Backbone interact. energy: 2.025 local terms energy: -140.006148 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.828 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -182.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.059565 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -47.275 Base-Backbone interact. energy: 2.028 local terms energy: -113.292089 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -722.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.548136 (E_RNA) where: Base-Base interactions energy: -490.398 where: short stacking energy: -219.522 Base-Backbone interact. energy: -1.244 local terms energy: -230.906502 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -715.260330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.260330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.260330 (E_RNA) where: Base-Base interactions energy: -472.133 where: short stacking energy: -206.708 Base-Backbone interact. energy: -1.431 local terms energy: -241.695802 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -665.492031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.492031 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.499 local terms energy: -227.277588 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -51.092 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -552.786769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786769 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.995 local terms energy: -191.643002 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -601.482086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482086 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -166.168 Base-Backbone interact. energy: 1.451 local terms energy: -212.137056 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -52.669 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -489.034567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.034567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.034567 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.162 local terms energy: -194.304256 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -40.188 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -317.055865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055865 (E_RNA) where: Base-Base interactions energy: -148.881 where: short stacking energy: -83.086 Base-Backbone interact. energy: 2.629 local terms energy: -170.803726 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -262.628330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.628330 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.783 local terms energy: -140.346515 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -234.484985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484985 (E_RNA) where: Base-Base interactions energy: -110.376 where: short stacking energy: -66.969 Base-Backbone interact. energy: -1.245 local terms energy: -122.863095 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: 6.179 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -172.350608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.350608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.350608 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -53.863 Base-Backbone interact. energy: 1.973 local terms energy: -108.858455 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: 9.518 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -730.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.065231 (E_RNA) where: Base-Base interactions energy: -492.098 where: short stacking energy: -214.807 Base-Backbone interact. energy: 2.470 local terms energy: -240.437033 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -695.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.527103 (E_RNA) where: Base-Base interactions energy: -472.277 where: short stacking energy: -208.700 Base-Backbone interact. energy: -0.032 local terms energy: -223.218826 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -662.771596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.771596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.771596 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.525 local terms energy: -216.750596 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -576.710684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710684 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -177.154 Base-Backbone interact. energy: 1.194 local terms energy: -202.083150 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -600.613481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.613481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613481 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.611 local terms energy: -202.651565 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -459.103203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.103203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103203 (E_RNA) where: Base-Base interactions energy: -269.798 where: short stacking energy: -131.639 Base-Backbone interact. energy: -1.512 local terms energy: -187.793394 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -355.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.420230 (E_RNA) where: Base-Base interactions energy: -199.490 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.827 local terms energy: -155.103468 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -20.038 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -244.405519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.405519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.405519 (E_RNA) where: Base-Base interactions energy: -98.905 where: short stacking energy: -57.449 Base-Backbone interact. energy: 4.484 local terms energy: -149.983789 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -23.244 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -195.736766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.736766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736766 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -53.961 Base-Backbone interact. energy: -1.384 local terms energy: -130.066703 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: 20.103 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -194.080772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.080772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.080772 (E_RNA) where: Base-Base interactions energy: -72.291 where: short stacking energy: -47.953 Base-Backbone interact. energy: 2.599 local terms energy: -124.389164 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: 10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -738.738071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.738071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.738071 (E_RNA) where: Base-Base interactions energy: -498.282 where: short stacking energy: -219.343 Base-Backbone interact. energy: -1.374 local terms energy: -239.081723 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.030 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -708.424108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.424108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.424108 (E_RNA) where: Base-Base interactions energy: -478.495 where: short stacking energy: -205.543 Base-Backbone interact. energy: 0.755 local terms energy: -230.683573 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -60.829 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -675.341128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.341128 (E_RNA) where: Base-Base interactions energy: -449.714 where: short stacking energy: -197.215 Base-Backbone interact. energy: -0.294 local terms energy: -225.332781 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -608.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107097 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -168.989 Base-Backbone interact. energy: 1.070 local terms energy: -202.178257 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -564.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578754 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -153.697 Base-Backbone interact. energy: -1.093 local terms energy: -210.605500 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -450.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657019 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.182 local terms energy: -174.396017 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -324.097316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.097316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097316 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -89.493 Base-Backbone interact. energy: 0.073 local terms energy: -173.166328 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -19.142 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -235.355677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.355677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.355677 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.502 local terms energy: -153.015501 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -202.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.177792 (E_RNA) where: Base-Base interactions energy: -75.424 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.113 local terms energy: -126.640943 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -191.127374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.127374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.127374 (E_RNA) where: Base-Base interactions energy: -71.431 where: short stacking energy: -50.414 Base-Backbone interact. energy: 0.603 local terms energy: -120.299234 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -715.137510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.137510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.137510 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -185.404 Base-Backbone interact. energy: -0.282 local terms energy: -239.516841 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -33.038 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -713.935701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.935701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.935701 (E_RNA) where: Base-Base interactions energy: -475.949 where: short stacking energy: -199.029 Base-Backbone interact. energy: 0.220 local terms energy: -238.206202 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -689.643264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.643264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643264 (E_RNA) where: Base-Base interactions energy: -466.802 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.263 local terms energy: -222.578776 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -23.526 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -640.377642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.377642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.377642 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.595 local terms energy: -227.597190 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -573.676704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676704 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -160.115 Base-Backbone interact. energy: -1.585 local terms energy: -198.220872 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -40.327 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -453.467549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.467549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467549 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.311 local terms energy: -171.207329 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -320.382413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382413 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -86.732 Base-Backbone interact. energy: 0.012 local terms energy: -163.283756 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -24.631 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -223.259922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259922 (E_RNA) where: Base-Base interactions energy: -86.396 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.413 local terms energy: -136.451559 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -217.450410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.450410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.450410 (E_RNA) where: Base-Base interactions energy: -89.962 where: short stacking energy: -51.652 Base-Backbone interact. energy: -0.419 local terms energy: -127.068838 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -204.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.650141 (E_RNA) where: Base-Base interactions energy: -54.767 where: short stacking energy: -46.529 Base-Backbone interact. energy: 0.858 local terms energy: -150.740864 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -721.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.642029 (E_RNA) where: Base-Base interactions energy: -478.786 where: short stacking energy: -208.815 Base-Backbone interact. energy: -1.025 local terms energy: -241.830232 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -707.046464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.046464 (E_RNA) where: Base-Base interactions energy: -473.781 where: short stacking energy: -197.789 Base-Backbone interact. energy: -1.698 local terms energy: -231.567691 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -713.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.236545 (E_RNA) where: Base-Base interactions energy: -486.800 where: short stacking energy: -209.732 Base-Backbone interact. energy: -1.647 local terms energy: -224.789018 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -643.323028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.323028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.323028 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.350 local terms energy: -212.992021 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -53.618 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -576.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954816 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.755 local terms energy: -191.510130 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -451.737848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.737848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737848 (E_RNA) where: Base-Base interactions energy: -276.953 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.387 local terms energy: -174.398512 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -345.293058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.293058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.293058 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -85.843 Base-Backbone interact. energy: -1.207 local terms energy: -153.799220 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -5.372 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -274.356111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.356111 (E_RNA) where: Base-Base interactions energy: -141.566 where: short stacking energy: -73.762 Base-Backbone interact. energy: -2.125 local terms energy: -130.665343 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -226.948968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.948968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.948968 (E_RNA) where: Base-Base interactions energy: -103.050 where: short stacking energy: -55.795 Base-Backbone interact. energy: 4.285 local terms energy: -128.183435 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -186.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.065361 (E_RNA) where: Base-Base interactions energy: -57.034 where: short stacking energy: -43.183 Base-Backbone interact. energy: 0.574 local terms energy: -129.605398 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: 18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -739.554810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.554810 (E_RNA) where: Base-Base interactions energy: -500.468 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.860 local terms energy: -238.226831 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -64.724 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -693.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.288969 (E_RNA) where: Base-Base interactions energy: -466.685 where: short stacking energy: -193.993 Base-Backbone interact. energy: 0.481 local terms energy: -227.084653 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -677.779813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.779813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.779813 (E_RNA) where: Base-Base interactions energy: -463.407 where: short stacking energy: -193.472 Base-Backbone interact. energy: -0.390 local terms energy: -213.982741 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -654.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.485476 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -209.025 Base-Backbone interact. energy: -1.207 local terms energy: -218.555279 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -56.797 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.401298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401298 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -152.782 Base-Backbone interact. energy: 1.480 local terms energy: -203.030794 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -458.860976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860976 (E_RNA) where: Base-Base interactions energy: -279.598 where: short stacking energy: -132.095 Base-Backbone interact. energy: 0.403 local terms energy: -179.665537 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -380.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.148397 (E_RNA) where: Base-Base interactions energy: -204.806 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.979 local terms energy: -174.363398 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -263.636791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.636791 (E_RNA) where: Base-Base interactions energy: -129.456 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.327 local terms energy: -133.853848 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -25.709 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -244.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.725993 (E_RNA) where: Base-Base interactions energy: -117.012 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.411 local terms energy: -127.303559 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -2.081 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -198.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.115614 (E_RNA) where: Base-Base interactions energy: -74.820 where: short stacking energy: -49.728 Base-Backbone interact. energy: 1.703 local terms energy: -124.998640 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -728.005123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.005123 (E_RNA) where: Base-Base interactions energy: -489.433 where: short stacking energy: -216.426 Base-Backbone interact. energy: -1.239 local terms energy: -237.333424 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -68.137 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -707.324522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.324522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.324522 (E_RNA) where: Base-Base interactions energy: -479.750 where: short stacking energy: -202.529 Base-Backbone interact. energy: -0.621 local terms energy: -226.953448 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -24.478 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -671.225089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.225089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.225089 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -195.867 Base-Backbone interact. energy: -0.548 local terms energy: -215.353704 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -63.712 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -644.686348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.686348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.686348 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.472 local terms energy: -209.699309 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -26.783 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -560.941766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941766 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -172.814 Base-Backbone interact. energy: 0.218 local terms energy: -173.399837 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -43.441 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -438.627682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627682 (E_RNA) where: Base-Base interactions energy: -271.508 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.858 local terms energy: -166.260966 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -358.664720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664720 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -103.384 Base-Backbone interact. energy: 1.999 local terms energy: -166.412780 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -265.001446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.001446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.001446 (E_RNA) where: Base-Base interactions energy: -132.672 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.229 local terms energy: -132.100269 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -24.083 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -240.541538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.541538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.541538 (E_RNA) where: Base-Base interactions energy: -116.320 where: short stacking energy: -61.484 Base-Backbone interact. energy: 0.495 local terms energy: -124.716195 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: 7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -184.157167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.157167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.157167 (E_RNA) where: Base-Base interactions energy: -62.678 where: short stacking energy: -50.475 Base-Backbone interact. energy: -2.815 local terms energy: -118.663689 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -718.132817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.132817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.132817 (E_RNA) where: Base-Base interactions energy: -477.972 where: short stacking energy: -196.557 Base-Backbone interact. energy: -0.585 local terms energy: -239.575533 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -63.768 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -704.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596616 (E_RNA) where: Base-Base interactions energy: -472.369 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.238 local terms energy: -231.989200 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -61.412 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -691.263160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.263160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.263160 (E_RNA) where: Base-Base interactions energy: -459.376 where: short stacking energy: -191.875 Base-Backbone interact. energy: -0.807 local terms energy: -231.079540 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -37.546 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -634.958597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.958597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958597 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -189.519 Base-Backbone interact. energy: -0.864 local terms energy: -199.734457 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -49.418 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -549.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181355 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.248 local terms energy: -162.296013 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -429.425757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425757 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.274 local terms energy: -171.461257 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -365.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.312731 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.438 local terms energy: -158.181375 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -283.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222293 (E_RNA) where: Base-Base interactions energy: -135.192 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.164 local terms energy: -147.866822 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -4.264 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -257.684277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.684277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.684277 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -64.932 Base-Backbone interact. energy: -1.119 local terms energy: -147.292625 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -20.442 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -195.965457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.965457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.965457 (E_RNA) where: Base-Base interactions energy: -71.396 where: short stacking energy: -66.243 Base-Backbone interact. energy: 0.464 local terms energy: -125.034099 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -720.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923905 (E_RNA) where: Base-Base interactions energy: -476.816 where: short stacking energy: -211.904 Base-Backbone interact. energy: -1.532 local terms energy: -242.575436 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -66.250 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -704.769606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.769606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.769606 (E_RNA) where: Base-Base interactions energy: -474.648 where: short stacking energy: -201.112 Base-Backbone interact. energy: -1.806 local terms energy: -228.315600 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -31.139 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -695.160086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.160086 (E_RNA) where: Base-Base interactions energy: -475.826 where: short stacking energy: -189.065 Base-Backbone interact. energy: 1.411 local terms energy: -220.744779 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -626.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.878832 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -182.533 Base-Backbone interact. energy: -0.580 local terms energy: -216.867489 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -57.000 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -584.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056516 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -168.884 Base-Backbone interact. energy: -1.580 local terms energy: -198.784261 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.018 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -413.600155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.600155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.600155 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.472 local terms energy: -163.144573 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.061 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -370.664173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664173 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.938 local terms energy: -148.738307 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -209.030335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.030335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.030335 (E_RNA) where: Base-Base interactions energy: -76.133 where: short stacking energy: -65.174 Base-Backbone interact. energy: 1.004 local terms energy: -133.901600 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.171 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: 203 Temperature: 1.300000 Total energy: -230.637903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.637903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.637903 (E_RNA) where: Base-Base interactions energy: -98.850 where: short stacking energy: -65.723 Base-Backbone interact. energy: -1.832 local terms energy: -129.956089 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -196.694898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694898 (E_RNA) where: Base-Base interactions energy: -72.934 where: short stacking energy: -65.754 Base-Backbone interact. energy: 1.265 local terms energy: -125.026108 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -29.499 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -733.263853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.263853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.263853 (E_RNA) where: Base-Base interactions energy: -496.007 where: short stacking energy: -225.709 Base-Backbone interact. energy: -0.776 local terms energy: -236.481058 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -692.511610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.511610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.511610 (E_RNA) where: Base-Base interactions energy: -473.065 where: short stacking energy: -210.286 Base-Backbone interact. energy: -1.356 local terms energy: -218.091483 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -58.704 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: 204 Temperature: 1.000000 Total energy: -682.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.954135 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -182.474 Base-Backbone interact. energy: -1.175 local terms energy: -229.446830 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -614.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.970559 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.437 local terms energy: -209.590459 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -599.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344011 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.791 local terms energy: -205.401303 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -410.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.650705 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -109.505 Base-Backbone interact. energy: 1.086 local terms energy: -172.475387 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -26.197 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -372.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996640 (E_RNA) where: Base-Base interactions energy: -216.673 where: short stacking energy: -95.390 Base-Backbone interact. energy: 2.216 local terms energy: -158.540274 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -11.639 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -214.685949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.685949 (E_RNA) where: Base-Base interactions energy: -80.909 where: short stacking energy: -67.288 Base-Backbone interact. energy: -1.881 local terms energy: -131.895909 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -213.241176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.241176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.241176 (E_RNA) where: Base-Base interactions energy: -89.383 where: short stacking energy: -70.698 Base-Backbone interact. energy: -1.261 local terms energy: -122.596780 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: 3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -207.253714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.253714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253714 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.131 local terms energy: -131.275085 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: 3.637 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -728.779322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.779322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.779322 (E_RNA) where: Base-Base interactions energy: -496.463 where: short stacking energy: -213.619 Base-Backbone interact. energy: -1.396 local terms energy: -230.919776 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -697.499777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.499777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.499777 (E_RNA) where: Base-Base interactions energy: -453.206 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.564 local terms energy: -242.728842 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -678.566188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.566188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.566188 (E_RNA) where: Base-Base interactions energy: -462.211 where: short stacking energy: -196.130 Base-Backbone interact. energy: -1.070 local terms energy: -215.284978 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -54.704 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -632.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.759997 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -169.083 Base-Backbone interact. energy: -1.131 local terms energy: -212.786727 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.247 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.649029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649029 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -155.085 Base-Backbone interact. energy: 1.722 local terms energy: -191.273184 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -42.038 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -437.323908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.323908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.323908 (E_RNA) where: Base-Base interactions energy: -276.139 where: short stacking energy: -135.152 Base-Backbone interact. energy: -1.659 local terms energy: -159.526231 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -331.673350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.673350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.673350 (E_RNA) where: Base-Base interactions energy: -172.799 where: short stacking energy: -78.536 Base-Backbone interact. energy: 1.274 local terms energy: -160.147978 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -245.153674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.153674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.153674 (E_RNA) where: Base-Base interactions energy: -117.361 where: short stacking energy: -70.017 Base-Backbone interact. energy: 0.789 local terms energy: -128.581814 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.800 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -223.290223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290223 (E_RNA) where: Base-Base interactions energy: -88.892 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.654 local terms energy: -133.744571 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: 4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -197.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.352580 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -47.911 Base-Backbone interact. energy: 1.009 local terms energy: -128.304939 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -3.556 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -742.272980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.272980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.272980 (E_RNA) where: Base-Base interactions energy: -491.495 where: short stacking energy: -204.300 Base-Backbone interact. energy: -1.050 local terms energy: -249.727249 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -693.205559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.205559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.205559 (E_RNA) where: Base-Base interactions energy: -484.761 where: short stacking energy: -195.679 Base-Backbone interact. energy: -1.301 local terms energy: -207.144133 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.749 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -702.309131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.309131 (E_RNA) where: Base-Base interactions energy: -483.052 where: short stacking energy: -195.375 Base-Backbone interact. energy: -0.485 local terms energy: -218.772309 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -628.683303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.683303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.683303 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -187.611 Base-Backbone interact. energy: -0.660 local terms energy: -218.069078 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -558.908367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908367 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -135.670 Base-Backbone interact. energy: -1.025 local terms energy: -201.124098 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -37.115 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: 206 Temperature: 1.150000 Total energy: -442.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.044304 (E_RNA) where: Base-Base interactions energy: -267.580 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.497 local terms energy: -173.967548 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -27.614 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -302.638099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638099 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -83.427 Base-Backbone interact. energy: -2.464 local terms energy: -146.677348 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -1.570 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -302.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.024213 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.777 local terms energy: -142.772796 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -9.891 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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -231.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.233926 (E_RNA) where: Base-Base interactions energy: -89.704 where: short stacking energy: -62.504 Base-Backbone interact. energy: 2.896 local terms energy: -144.425210 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -204.806987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.806987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806987 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.646 local terms energy: -129.591797 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -735.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.804505 (E_RNA) where: Base-Base interactions energy: -509.315 where: short stacking energy: -211.742 Base-Backbone interact. energy: -0.171 local terms energy: -226.319393 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -712.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.155841 (E_RNA) where: Base-Base interactions energy: -485.597 where: short stacking energy: -206.282 Base-Backbone interact. energy: 0.664 local terms energy: -227.223527 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -667.033914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.033914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.033914 (E_RNA) where: Base-Base interactions energy: -455.193 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.059 local terms energy: -211.781608 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -627.103835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.103835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.103835 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.632 local terms energy: -206.992221 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.233626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233626 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.444 local terms energy: -204.991926 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -406.220094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.220094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220094 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.176 local terms energy: -176.936860 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -349.517509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.517509 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -108.357 Base-Backbone interact. energy: 1.032 local terms energy: -152.339929 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -18.503 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -244.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788452 (E_RNA) where: Base-Base interactions energy: -100.235 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.752 local terms energy: -143.800945 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -259.185528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185528 (E_RNA) where: Base-Base interactions energy: -113.116 where: short stacking energy: -44.848 Base-Backbone interact. energy: -1.025 local terms energy: -145.043758 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -186.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.899299 (E_RNA) where: Base-Base interactions energy: -57.917 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.649 local terms energy: -128.333499 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: 8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -741.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.798762 (E_RNA) where: Base-Base interactions energy: -511.637 where: short stacking energy: -213.055 Base-Backbone interact. energy: -1.192 local terms energy: -228.969068 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -696.180905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.180905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.180905 (E_RNA) where: Base-Base interactions energy: -469.313 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.819 local terms energy: -226.048925 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -58.345 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -664.382753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.382753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.382753 (E_RNA) where: Base-Base interactions energy: -455.930 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.475 local terms energy: -207.977057 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -626.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.954547 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -185.616 Base-Backbone interact. energy: -1.900 local terms energy: -211.324976 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -634.937311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.937311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.937311 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -181.912 Base-Backbone interact. energy: -0.249 local terms energy: -200.229042 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -474.973808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973808 (E_RNA) where: Base-Base interactions energy: -280.883 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.259 local terms energy: -193.831136 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -32.468 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -324.893115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.893115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.893115 (E_RNA) where: Base-Base interactions energy: -174.768 where: short stacking energy: -84.643 Base-Backbone interact. energy: -2.415 local terms energy: -147.710115 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -0.973 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -220.110398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.110398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.110398 (E_RNA) where: Base-Base interactions energy: -73.895 where: short stacking energy: -62.157 Base-Backbone interact. energy: -1.142 local terms energy: -145.073291 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -216.374678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.374678 (E_RNA) where: Base-Base interactions energy: -102.482 where: short stacking energy: -55.913 Base-Backbone interact. energy: 1.173 local terms energy: -115.065698 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: 10.559 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -216.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136610 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.813 local terms energy: -134.229180 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -741.021401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.021401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.021401 (E_RNA) where: Base-Base interactions energy: -502.714 where: short stacking energy: -221.686 Base-Backbone interact. energy: -1.237 local terms energy: -237.070533 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -68.984 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -717.632120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.632120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.632120 (E_RNA) where: Base-Base interactions energy: -478.742 where: short stacking energy: -205.751 Base-Backbone interact. energy: 0.489 local terms energy: -239.378716 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -63.103 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -684.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.644627 (E_RNA) where: Base-Base interactions energy: -456.860 where: short stacking energy: -185.080 Base-Backbone interact. energy: -1.334 local terms energy: -226.450122 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -58.107 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -633.803980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.803980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.803980 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -182.773 Base-Backbone interact. energy: -0.447 local terms energy: -198.201529 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -624.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.049122 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.953 local terms energy: -205.956476 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.521 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -434.929560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.929560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.929560 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.658 local terms energy: -164.931572 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -21.179 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: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -356.196402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.196402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.196402 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -107.101 Base-Backbone interact. energy: 0.640 local terms energy: -142.376914 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -18.617 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: 209 Temperature: 1.250000 Total energy: -218.124802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.124802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.124802 (E_RNA) where: Base-Base interactions energy: -84.280 where: short stacking energy: -50.254 Base-Backbone interact. energy: 1.475 local terms energy: -135.320416 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -205.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880223 (E_RNA) where: Base-Base interactions energy: -72.469 where: short stacking energy: -53.936 Base-Backbone interact. energy: 0.175 local terms energy: -133.586083 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: 2.287 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -213.049304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.049304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.049304 (E_RNA) where: Base-Base interactions energy: -92.491 where: short stacking energy: -54.668 Base-Backbone interact. energy: -1.164 local terms energy: -119.394454 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: 8.443 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -744.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.001655 (E_RNA) where: Base-Base interactions energy: -501.228 where: short stacking energy: -213.914 Base-Backbone interact. energy: -0.721 local terms energy: -242.051986 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -710.921476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.921476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.921476 (E_RNA) where: Base-Base interactions energy: -478.161 where: short stacking energy: -200.503 Base-Backbone interact. energy: 0.170 local terms energy: -232.930401 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -58.861 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -663.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.365386 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -184.636 Base-Backbone interact. energy: 1.909 local terms energy: -237.877176 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -626.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.516265 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.155 local terms energy: -199.099619 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -601.263244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263244 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -157.905 Base-Backbone interact. energy: 0.828 local terms energy: -199.225418 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -449.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.423860 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -131.923 Base-Backbone interact. energy: 0.658 local terms energy: -173.047209 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -343.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879226 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.708 local terms energy: -160.284024 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -227.483452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.483452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.483452 (E_RNA) where: Base-Base interactions energy: -91.657 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.290 local terms energy: -135.537350 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -251.505544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.505544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.505544 (E_RNA) where: Base-Base interactions energy: -105.974 where: short stacking energy: -66.979 Base-Backbone interact. energy: -0.616 local terms energy: -144.915706 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -204.094950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.094950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.094950 (E_RNA) where: Base-Base interactions energy: -64.149 where: short stacking energy: -54.989 Base-Backbone interact. energy: -0.787 local terms energy: -139.158743 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -741.696657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.696657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.696657 (E_RNA) where: Base-Base interactions energy: -483.215 where: short stacking energy: -211.511 Base-Backbone interact. energy: -0.988 local terms energy: -257.493837 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -72.984 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -702.396112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.396112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.396112 (E_RNA) where: Base-Base interactions energy: -474.906 where: short stacking energy: -198.113 Base-Backbone interact. energy: -0.597 local terms energy: -226.893538 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -664.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.761261 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.199 local terms energy: -225.839040 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -602.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048394 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.553 local terms energy: -218.683529 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -45.694 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -578.879171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879171 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -162.063 Base-Backbone interact. energy: 0.443 local terms energy: -176.558712 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.046 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: 211 Temperature: 1.150000 Total energy: -520.381836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381836 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -162.644 Base-Backbone interact. energy: 0.018 local terms energy: -200.166454 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -326.555017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.555017 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -106.021 Base-Backbone interact. energy: 1.672 local terms energy: -145.694201 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -12.297 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -219.304102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.304102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.304102 (E_RNA) where: Base-Base interactions energy: -78.608 where: short stacking energy: -53.698 Base-Backbone interact. energy: 0.023 local terms energy: -140.718771 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -214.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.284560 (E_RNA) where: Base-Base interactions energy: -77.832 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.360 local terms energy: -136.092968 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -4.581 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -201.827308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.827308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.827308 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -49.404 Base-Backbone interact. energy: 1.605 local terms energy: -136.659889 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -17.397 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -735.488167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.488167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.488167 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.596 local terms energy: -241.933293 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -705.492841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.492841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.492841 (E_RNA) where: Base-Base interactions energy: -477.941 where: short stacking energy: -203.660 Base-Backbone interact. energy: -0.878 local terms energy: -226.674005 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -667.213184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.213184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213184 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -187.561 Base-Backbone interact. energy: -0.576 local terms energy: -221.431865 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -616.508855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.508855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508855 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -173.835 Base-Backbone interact. energy: -1.083 local terms energy: -204.694139 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -602.795294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795294 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -162.197 Base-Backbone interact. energy: 1.099 local terms energy: -200.004141 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -493.189234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189234 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -148.694 Base-Backbone interact. energy: 0.462 local terms energy: -185.310145 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -331.655919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.655919 (E_RNA) where: Base-Base interactions energy: -175.859 where: short stacking energy: -107.897 Base-Backbone interact. energy: 0.325 local terms energy: -156.121529 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -246.950867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.950867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.950867 (E_RNA) where: Base-Base interactions energy: -112.341 where: short stacking energy: -71.664 Base-Backbone interact. energy: -1.361 local terms energy: -133.248637 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: 3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -245.171484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.171484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.171484 (E_RNA) where: Base-Base interactions energy: -109.608 where: short stacking energy: -68.665 Base-Backbone interact. energy: 2.103 local terms energy: -137.666545 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -198.738053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.738053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.738053 (E_RNA) where: Base-Base interactions energy: -78.662 where: short stacking energy: -62.459 Base-Backbone interact. energy: -1.040 local terms energy: -119.036239 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -730.149258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.149258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.149258 (E_RNA) where: Base-Base interactions energy: -483.642 where: short stacking energy: -203.018 Base-Backbone interact. energy: 0.194 local terms energy: -246.700979 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -74.727 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -695.807075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.807075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.807075 (E_RNA) where: Base-Base interactions energy: -477.889 where: short stacking energy: -183.260 Base-Backbone interact. energy: -1.288 local terms energy: -216.630086 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -53.307 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -656.823387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.823387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.823387 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -175.503 Base-Backbone interact. energy: 0.711 local terms energy: -209.676704 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -608.774591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.774591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774591 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -176.372 Base-Backbone interact. energy: -2.124 local terms energy: -201.774151 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -44.691 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -589.916421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916421 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -160.802 Base-Backbone interact. energy: 0.419 local terms energy: -212.350301 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -463.172769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.172769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.172769 (E_RNA) where: Base-Base interactions energy: -274.273 where: short stacking energy: -129.881 Base-Backbone interact. energy: 2.788 local terms energy: -191.687636 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -29.195 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -321.767656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767656 (E_RNA) where: Base-Base interactions energy: -146.119 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.579 local terms energy: -175.069785 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -267.916532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.916532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.916532 (E_RNA) where: Base-Base interactions energy: -123.567 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.775 local terms energy: -143.574808 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -222.539001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539001 (E_RNA) where: Base-Base interactions energy: -81.715 where: short stacking energy: -63.925 Base-Backbone interact. energy: -0.756 local terms energy: -140.067917 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -201.845744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.845744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.845744 (E_RNA) where: Base-Base interactions energy: -74.611 where: short stacking energy: -61.943 Base-Backbone interact. energy: 0.501 local terms energy: -127.735663 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -747.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.282564 (E_RNA) where: Base-Base interactions energy: -498.750 where: short stacking energy: -213.129 Base-Backbone interact. energy: -0.922 local terms energy: -247.609733 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -68.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -702.689825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.689825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.689825 (E_RNA) where: Base-Base interactions energy: -472.338 where: short stacking energy: -194.167 Base-Backbone interact. energy: -1.649 local terms energy: -228.703175 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -60.878 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -674.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.174209 (E_RNA) where: Base-Base interactions energy: -475.071 where: short stacking energy: -192.986 Base-Backbone interact. energy: -0.463 local terms energy: -198.640817 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -617.008371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.008371 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.382 local terms energy: -209.661988 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -608.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103127 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.839 local terms energy: -211.962587 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -445.002706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002706 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.554 local terms energy: -178.879421 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -336.760787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.760787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.760787 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.309 local terms energy: -171.219506 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -276.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.835613 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -57.606 Base-Backbone interact. energy: 3.272 local terms energy: -132.565365 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -232.038354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.038354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.038354 (E_RNA) where: Base-Base interactions energy: -103.579 where: short stacking energy: -66.134 Base-Backbone interact. energy: 0.125 local terms energy: -128.583794 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -190.814292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.814292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.814292 (E_RNA) where: Base-Base interactions energy: -50.598 where: short stacking energy: -57.598 Base-Backbone interact. energy: -1.920 local terms energy: -138.296195 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -739.089388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.089388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.089388 (E_RNA) where: Base-Base interactions energy: -495.446 where: short stacking energy: -198.034 Base-Backbone interact. energy: -0.531 local terms energy: -243.112423 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -690.100840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.100840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.100840 (E_RNA) where: Base-Base interactions energy: -461.791 where: short stacking energy: -195.703 Base-Backbone interact. energy: -0.185 local terms energy: -228.124460 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -682.477846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.477846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.477846 (E_RNA) where: Base-Base interactions energy: -475.687 where: short stacking energy: -189.448 Base-Backbone interact. energy: -0.527 local terms energy: -206.263127 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -55.968 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: 215 Temperature: 1.050000 Total energy: -625.809807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.809807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.809807 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -185.752 Base-Backbone interact. energy: -1.123 local terms energy: -212.891621 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -588.139378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139378 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.115 local terms energy: -202.822344 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -411.316866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.316866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.316866 (E_RNA) where: Base-Base interactions energy: -243.752 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.206 local terms energy: -167.358480 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -22.045 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -334.862196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.862196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.862196 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.117 local terms energy: -170.381984 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -259.612594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.612594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.612594 (E_RNA) where: Base-Base interactions energy: -109.219 where: short stacking energy: -68.580 Base-Backbone interact. energy: -1.408 local terms energy: -148.985754 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -201.775921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.775921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.775921 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.788 local terms energy: -125.435763 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 0.492 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -235.357839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.357839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.357839 (E_RNA) where: Base-Base interactions energy: -93.855 where: short stacking energy: -78.655 Base-Backbone interact. energy: -1.079 local terms energy: -140.424286 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -736.779971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.779971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.779971 (E_RNA) where: Base-Base interactions energy: -493.425 where: short stacking energy: -213.405 Base-Backbone interact. energy: -1.109 local terms energy: -242.246428 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -705.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.100156 (E_RNA) where: Base-Base interactions energy: -485.624 where: short stacking energy: -211.887 Base-Backbone interact. energy: -0.593 local terms energy: -218.883139 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -60.309 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -656.836637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.836637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.836637 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -171.306 Base-Backbone interact. energy: 1.714 local terms energy: -205.604631 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -44.879 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -620.113623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.113623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.113623 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.108 local terms energy: -198.213589 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.867 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -581.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263590 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -145.082 Base-Backbone interact. energy: -1.353 local terms energy: -203.525829 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -427.889498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.889498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.889498 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.203 local terms energy: -184.983726 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -328.058765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058765 (E_RNA) where: Base-Base interactions energy: -168.461 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.824 local terms energy: -158.774052 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -275.662943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662943 (E_RNA) where: Base-Base interactions energy: -132.805 where: short stacking energy: -89.282 Base-Backbone interact. energy: -1.820 local terms energy: -141.037110 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -202.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.895513 (E_RNA) where: Base-Base interactions energy: -85.176 where: short stacking energy: -43.068 Base-Backbone interact. energy: -1.084 local terms energy: -116.635069 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: 13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -187.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.316968 (E_RNA) where: Base-Base interactions energy: -56.998 where: short stacking energy: -39.852 Base-Backbone interact. energy: -1.488 local terms energy: -128.831052 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -737.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.321485 (E_RNA) where: Base-Base interactions energy: -487.457 where: short stacking energy: -210.695 Base-Backbone interact. energy: -0.783 local terms energy: -249.081108 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -683.617406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.617406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.617406 (E_RNA) where: Base-Base interactions energy: -470.311 where: short stacking energy: -188.114 Base-Backbone interact. energy: 2.279 local terms energy: -215.584698 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -57.280 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: 217 Temperature: 1.000000 Total energy: -675.768325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.768325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.768325 (E_RNA) where: Base-Base interactions energy: -458.343 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.898 local terms energy: -216.527344 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -59.255 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -653.030644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.030644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.030644 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -199.109 Base-Backbone interact. energy: -0.406 local terms energy: -210.050823 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -618.961485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.961485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.961485 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.826 local terms energy: -211.903432 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -448.821832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.821832 (E_RNA) where: Base-Base interactions energy: -283.133 where: short stacking energy: -141.353 Base-Backbone interact. energy: 0.002 local terms energy: -165.691540 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -337.710712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710712 (E_RNA) where: Base-Base interactions energy: -181.214 where: short stacking energy: -105.207 Base-Backbone interact. energy: 0.107 local terms energy: -156.602787 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -212.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.821059 (E_RNA) where: Base-Base interactions energy: -84.912 where: short stacking energy: -75.129 Base-Backbone interact. energy: -1.003 local terms energy: -126.906066 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: 5.063 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -247.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.134667 (E_RNA) where: Base-Base interactions energy: -105.617 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.793 local terms energy: -140.724901 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -188.766190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.766190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.766190 (E_RNA) where: Base-Base interactions energy: -57.473 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.748 local terms energy: -130.545715 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -732.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.000362 (E_RNA) where: Base-Base interactions energy: -491.802 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.809 local terms energy: -239.389199 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -690.436763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.436763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.436763 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.406 local terms energy: -222.326439 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -51.852 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -687.221963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.221963 (E_RNA) where: Base-Base interactions energy: -457.490 where: short stacking energy: -176.576 Base-Backbone interact. energy: -0.759 local terms energy: -228.972924 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -631.697372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.697372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.697372 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -183.364 Base-Backbone interact. energy: -0.957 local terms energy: -206.267890 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -599.518001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518001 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -163.885 Base-Backbone interact. energy: 0.059 local terms energy: -216.022278 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -434.036558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.036558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036558 (E_RNA) where: Base-Base interactions energy: -253.336 where: short stacking energy: -120.585 Base-Backbone interact. energy: -0.632 local terms energy: -180.068377 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -31.201 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -329.851038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.851038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.851038 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -105.479 Base-Backbone interact. energy: 0.062 local terms energy: -155.490571 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -263.156025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.156025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156025 (E_RNA) where: Base-Base interactions energy: -114.199 where: short stacking energy: -65.208 Base-Backbone interact. energy: -1.142 local terms energy: -147.815564 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -223.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.481400 (E_RNA) where: Base-Base interactions energy: -91.214 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.870 local terms energy: -131.397947 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -230.782186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.782186 (E_RNA) where: Base-Base interactions energy: -93.389 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.115 local terms energy: -137.278461 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -3.136 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -730.527801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.527801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.527801 (E_RNA) where: Base-Base interactions energy: -492.244 where: short stacking energy: -209.383 Base-Backbone interact. energy: -0.520 local terms energy: -237.764102 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -701.897004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.897004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.897004 (E_RNA) where: Base-Base interactions energy: -480.220 where: short stacking energy: -194.556 Base-Backbone interact. energy: -1.015 local terms energy: -220.662634 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -57.428 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -695.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.983940 (E_RNA) where: Base-Base interactions energy: -478.663 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.743 local terms energy: -216.577783 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -40.453 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -633.019998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.019998 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -170.365 Base-Backbone interact. energy: -1.765 local terms energy: -208.025100 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -49.535 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -617.792359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792359 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -164.507 Base-Backbone interact. energy: 0.591 local terms energy: -221.427006 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -450.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404100 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -141.042 Base-Backbone interact. energy: -1.039 local terms energy: -164.085759 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -351.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.156997 (E_RNA) where: Base-Base interactions energy: -189.833 where: short stacking energy: -90.341 Base-Backbone interact. energy: -1.181 local terms energy: -160.143158 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -252.663665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.663665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.663665 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -53.217 Base-Backbone interact. energy: -0.461 local terms energy: -145.918228 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: 2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -220.242557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242557 (E_RNA) where: Base-Base interactions energy: -87.289 where: short stacking energy: -63.387 Base-Backbone interact. energy: 1.050 local terms energy: -134.004020 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -182.311179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.311179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.311179 (E_RNA) where: Base-Base interactions energy: -61.500 where: short stacking energy: -43.367 Base-Backbone interact. energy: 1.930 local terms energy: -122.741918 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.388 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -714.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.681379 (E_RNA) where: Base-Base interactions energy: -463.464 where: short stacking energy: -199.360 Base-Backbone interact. energy: -2.071 local terms energy: -249.146613 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -709.350810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.350810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.350810 (E_RNA) where: Base-Base interactions energy: -476.994 where: short stacking energy: -204.330 Base-Backbone interact. energy: 0.547 local terms energy: -232.903057 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -37.241 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -687.692234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.692234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.692234 (E_RNA) where: Base-Base interactions energy: -468.185 where: short stacking energy: -181.878 Base-Backbone interact. energy: -1.351 local terms energy: -218.156886 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -53.321 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -637.763315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.763315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.763315 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.837 local terms energy: -218.998733 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -25.832 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -628.559825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.559825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.559825 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.426 local terms energy: -197.272956 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -418.191214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.191214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.191214 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -112.322 Base-Backbone interact. energy: 0.312 local terms energy: -175.324333 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -348.579990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.579990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.579990 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -100.702 Base-Backbone interact. energy: -1.519 local terms energy: -138.356450 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -241.028349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.028349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.028349 (E_RNA) where: Base-Base interactions energy: -92.701 where: short stacking energy: -77.072 Base-Backbone interact. energy: -1.571 local terms energy: -146.756252 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -4.688 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -232.248451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.248451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.248451 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.249 local terms energy: -133.214482 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -186.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.248757 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -54.241 Base-Backbone interact. energy: -1.313 local terms energy: -125.741273 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -721.716931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.716931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.716931 (E_RNA) where: Base-Base interactions energy: -468.587 where: short stacking energy: -203.756 Base-Backbone interact. energy: -0.061 local terms energy: -253.068163 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -717.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.641480 (E_RNA) where: Base-Base interactions energy: -473.893 where: short stacking energy: -202.699 Base-Backbone interact. energy: -1.160 local terms energy: -242.588930 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -63.222 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -664.801181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.801181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801181 (E_RNA) where: Base-Base interactions energy: -452.925 where: short stacking energy: -184.235 Base-Backbone interact. energy: -1.395 local terms energy: -210.481058 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -634.586448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.586448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.586448 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -183.823 Base-Backbone interact. energy: -0.018 local terms energy: -209.928362 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -58.182 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -596.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133212 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.733 local terms energy: -215.936902 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -425.944905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.944905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944905 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -111.681 Base-Backbone interact. energy: -1.320 local terms energy: -175.221977 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -26.617 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -367.266746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.266746 (E_RNA) where: Base-Base interactions energy: -213.045 where: short stacking energy: -101.531 Base-Backbone interact. energy: 1.917 local terms energy: -156.138076 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -269.502215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502215 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -60.602 Base-Backbone interact. energy: 0.484 local terms energy: -146.298538 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -218.430673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.430673 (E_RNA) where: Base-Base interactions energy: -101.388 where: short stacking energy: -79.903 Base-Backbone interact. energy: 1.407 local terms energy: -118.450567 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -14.181 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -191.832635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.832635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.832635 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -61.316 Base-Backbone interact. energy: -0.637 local terms energy: -121.569488 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -723.228445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.228445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.228445 (E_RNA) where: Base-Base interactions energy: -499.024 where: short stacking energy: -216.253 Base-Backbone interact. energy: -1.323 local terms energy: -222.881320 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -712.815558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.815558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.815558 (E_RNA) where: Base-Base interactions energy: -484.452 where: short stacking energy: -201.524 Base-Backbone interact. energy: -0.583 local terms energy: -227.781094 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -64.389 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -647.327379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.327379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.327379 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -177.203 Base-Backbone interact. energy: -1.111 local terms energy: -222.226188 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -52.255 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -639.939248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939248 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -184.958 Base-Backbone interact. energy: 2.275 local terms energy: -223.150518 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -61.419 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: 222 Temperature: 1.100000 Total energy: -592.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858540 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -172.789 Base-Backbone interact. energy: 2.861 local terms energy: -202.893193 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -422.230851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.230851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.230851 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -116.262 Base-Backbone interact. energy: -1.172 local terms energy: -163.864814 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -361.574072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.574072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.574072 (E_RNA) where: Base-Base interactions energy: -199.222 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.450 local terms energy: -161.902354 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -18.156 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -253.112257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.112257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.112257 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -63.978 Base-Backbone interact. energy: -1.255 local terms energy: -117.065323 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -23.519 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -204.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217358 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -55.995 Base-Backbone interact. energy: 0.653 local terms energy: -124.148673 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -191.523072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.523072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.523072 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.840 local terms energy: -121.325129 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: 8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -727.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.123395 (E_RNA) where: Base-Base interactions energy: -502.780 where: short stacking energy: -202.639 Base-Backbone interact. energy: -0.862 local terms energy: -223.481741 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -712.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.073775 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -208.828 Base-Backbone interact. energy: -0.856 local terms energy: -234.025466 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -60.833 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -647.096629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.096629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.096629 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -186.812 Base-Backbone interact. energy: -0.905 local terms energy: -225.723169 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -59.984 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -648.464510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.464510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.464510 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -189.281 Base-Backbone interact. energy: 1.593 local terms energy: -213.590234 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -613.734041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734041 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -178.309 Base-Backbone interact. energy: -1.460 local terms energy: -219.543206 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -56.547 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -447.340926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.340926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.340926 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.107 local terms energy: -182.610570 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -368.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290245 (E_RNA) where: Base-Base interactions energy: -204.891 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.431 local terms energy: -162.968286 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -230.515260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.515260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.515260 (E_RNA) where: Base-Base interactions energy: -94.523 where: short stacking energy: -70.800 Base-Backbone interact. energy: 1.606 local terms energy: -137.598123 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -203.501709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501709 (E_RNA) where: Base-Base interactions energy: -73.983 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.696 local terms energy: -128.822708 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.216 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -212.141927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.141927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.141927 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.476 local terms energy: -127.553074 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -6.998 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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -713.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.310662 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -196.733 Base-Backbone interact. energy: -0.101 local terms energy: -229.484376 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -60.877 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -704.647400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.647400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.647400 (E_RNA) where: Base-Base interactions energy: -478.221 where: short stacking energy: -194.036 Base-Backbone interact. energy: -1.750 local terms energy: -224.676806 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -672.236002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.236002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.236002 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -184.569 Base-Backbone interact. energy: -1.561 local terms energy: -219.849695 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -640.065092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.065092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065092 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.948 local terms energy: -208.889881 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -629.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.701912 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.510 local terms energy: -196.533575 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -437.648571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.648571 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.773 local terms energy: -181.417171 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -24.791 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -376.892703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.892703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.892703 (E_RNA) where: Base-Base interactions energy: -210.409 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.497 local terms energy: -165.986114 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -217.484651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.484651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.484651 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.397 local terms energy: -127.813123 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -9.000 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -196.620852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.620852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.620852 (E_RNA) where: Base-Base interactions energy: -54.695 where: short stacking energy: -54.363 Base-Backbone interact. energy: 1.253 local terms energy: -143.179221 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -196.627793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627793 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -50.513 Base-Backbone interact. energy: -1.411 local terms energy: -126.101596 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.539 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -720.872864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.872864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.872864 (E_RNA) where: Base-Base interactions energy: -488.341 where: short stacking energy: -210.491 Base-Backbone interact. energy: 0.640 local terms energy: -233.172541 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -32.395 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -705.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.915465 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -210.344 Base-Backbone interact. energy: 0.688 local terms energy: -233.550276 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -689.939618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.939618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.939618 (E_RNA) where: Base-Base interactions energy: -455.646 where: short stacking energy: -195.436 Base-Backbone interact. energy: -0.193 local terms energy: -234.100069 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -615.247438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.247438 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.644 local terms energy: -187.187442 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -644.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.817024 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -186.149 Base-Backbone interact. energy: -0.750 local terms energy: -205.972350 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -53.016 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -468.323650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323650 (E_RNA) where: Base-Base interactions energy: -291.792 where: short stacking energy: -122.723 Base-Backbone interact. energy: -2.152 local terms energy: -174.380027 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -28.794 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -397.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.245058 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.468 local terms energy: -148.050740 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -14.516 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: 225 Temperature: 1.250000 Total energy: -236.202313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.202313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.202313 (E_RNA) where: Base-Base interactions energy: -95.312 where: short stacking energy: -74.966 Base-Backbone interact. energy: -1.078 local terms energy: -139.812761 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -197.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.065250 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -46.644 Base-Backbone interact. energy: 0.398 local terms energy: -128.620402 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: 7.176 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -187.248649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.248649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.248649 (E_RNA) where: Base-Base interactions energy: -59.045 where: short stacking energy: -48.159 Base-Backbone interact. energy: -1.763 local terms energy: -126.441358 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -722.197536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.197536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.197536 (E_RNA) where: Base-Base interactions energy: -488.491 where: short stacking energy: -209.778 Base-Backbone interact. energy: -0.739 local terms energy: -232.966682 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -63.990 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -699.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.305749 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -192.964 Base-Backbone interact. energy: -1.860 local terms energy: -218.872531 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -62.304 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -666.969626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.969626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.969626 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -209.436 Base-Backbone interact. energy: -0.514 local terms energy: -207.160826 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -623.424331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.424331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424331 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -171.337 Base-Backbone interact. energy: 1.496 local terms energy: -204.246878 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -604.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677695 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.634 local terms energy: -220.592645 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -54.050 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: 226 Temperature: 1.150000 Total energy: -444.405775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405775 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.599 local terms energy: -183.271306 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -355.705114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.705114 (E_RNA) where: Base-Base interactions energy: -180.943 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.443 local terms energy: -174.319029 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -244.189219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.189219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.189219 (E_RNA) where: Base-Base interactions energy: -114.959 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.790 local terms energy: -128.440491 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -212.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.139962 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -48.238 Base-Backbone interact. energy: -1.318 local terms energy: -143.323733 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: 3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -201.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.259042 (E_RNA) where: Base-Base interactions energy: -79.939 where: short stacking energy: -56.881 Base-Backbone interact. energy: 0.586 local terms energy: -121.906777 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -726.156555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.156555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.156555 (E_RNA) where: Base-Base interactions energy: -494.728 where: short stacking energy: -216.993 Base-Backbone interact. energy: -0.930 local terms energy: -230.498244 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -62.479 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -715.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.063298 (E_RNA) where: Base-Base interactions energy: -493.338 where: short stacking energy: -192.916 Base-Backbone interact. energy: 0.111 local terms energy: -221.835667 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -687.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.498212 (E_RNA) where: Base-Base interactions energy: -461.677 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.690 local terms energy: -225.131571 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -624.458401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.458401 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -195.555 Base-Backbone interact. energy: -1.629 local terms energy: -219.088609 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555195 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -163.739 Base-Backbone interact. energy: -1.152 local terms energy: -187.048591 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -42.608 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -457.734778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.734778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.734778 (E_RNA) where: Base-Base interactions energy: -277.834 where: short stacking energy: -123.553 Base-Backbone interact. energy: -1.217 local terms energy: -178.683496 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -30.252 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -314.899233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.899233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.899233 (E_RNA) where: Base-Base interactions energy: -149.533 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.803 local terms energy: -164.563073 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -221.669541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.669541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.669541 (E_RNA) where: Base-Base interactions energy: -83.686 where: short stacking energy: -44.714 Base-Backbone interact. energy: 0.890 local terms energy: -138.873643 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: 10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -209.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529271 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.465 local terms energy: -136.681724 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -203.361369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.361369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.361369 (E_RNA) where: Base-Base interactions energy: -63.987 where: short stacking energy: -47.957 Base-Backbone interact. energy: 0.424 local terms energy: -139.798392 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -721.045851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.045851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.045851 (E_RNA) where: Base-Base interactions energy: -502.175 where: short stacking energy: -200.585 Base-Backbone interact. energy: -0.165 local terms energy: -218.706318 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -700.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.268056 (E_RNA) where: Base-Base interactions energy: -460.731 where: short stacking energy: -199.486 Base-Backbone interact. energy: -0.357 local terms energy: -239.180039 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -61.389 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -687.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.286194 (E_RNA) where: Base-Base interactions energy: -465.408 where: short stacking energy: -195.801 Base-Backbone interact. energy: -0.837 local terms energy: -221.041267 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -30.440 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -629.476516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.476516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.476516 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.464 local terms energy: -226.331382 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.454665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454665 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.725 local terms energy: -179.700889 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -43.413 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -411.284965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.284965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.284965 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.367 local terms energy: -164.062497 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -328.054335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.054335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054335 (E_RNA) where: Base-Base interactions energy: -169.606 where: short stacking energy: -82.737 Base-Backbone interact. energy: 0.343 local terms energy: -158.790909 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -260.749783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.749783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.749783 (E_RNA) where: Base-Base interactions energy: -115.623 where: short stacking energy: -52.033 Base-Backbone interact. energy: 1.491 local terms energy: -146.618272 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -206.246317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.246317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.246317 (E_RNA) where: Base-Base interactions energy: -77.489 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.604 local terms energy: -128.153817 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -2.986 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -224.724115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724115 (E_RNA) where: Base-Base interactions energy: -87.442 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.456 local terms energy: -136.826256 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: 9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -715.085480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.085480 (E_RNA) where: Base-Base interactions energy: -469.004 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.722 local terms energy: -245.359221 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -715.380880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.380880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.380880 (E_RNA) where: Base-Base interactions energy: -472.895 where: short stacking energy: -208.920 Base-Backbone interact. energy: -1.091 local terms energy: -241.394853 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -685.196689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.196689 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -182.908 Base-Backbone interact. energy: -3.601 local terms energy: -217.701653 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104972 (E_RNA) where: Base-Base interactions energy: -375.479 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.188 local terms energy: -198.437336 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -588.551848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551848 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -152.362 Base-Backbone interact. energy: -1.160 local terms energy: -202.302304 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -436.592555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.592555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.592555 (E_RNA) where: Base-Base interactions energy: -248.707 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.419 local terms energy: -187.465623 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -338.269664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.269664 (E_RNA) where: Base-Base interactions energy: -183.978 where: short stacking energy: -94.130 Base-Backbone interact. energy: 0.329 local terms energy: -154.621260 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -311.591557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.591557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.591557 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -91.696 Base-Backbone interact. energy: 0.230 local terms energy: -134.764264 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -19.203 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -212.035123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.035123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.035123 (E_RNA) where: Base-Base interactions energy: -95.609 where: short stacking energy: -60.137 Base-Backbone interact. energy: -1.108 local terms energy: -115.317777 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -183.510854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.510854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.510854 (E_RNA) where: Base-Base interactions energy: -66.128 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.809 local terms energy: -116.574233 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -726.630429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.630429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.630429 (E_RNA) where: Base-Base interactions energy: -491.067 where: short stacking energy: -209.330 Base-Backbone interact. energy: -1.046 local terms energy: -234.518025 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -713.576629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.576629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.576629 (E_RNA) where: Base-Base interactions energy: -479.142 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.732 local terms energy: -233.702799 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -699.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.914280 (E_RNA) where: Base-Base interactions energy: -471.879 where: short stacking energy: -191.470 Base-Backbone interact. energy: -0.098 local terms energy: -227.936549 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -615.897574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897574 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -181.487 Base-Backbone interact. energy: -2.026 local terms energy: -211.374705 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.579 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.359010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359010 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.337 local terms energy: -200.359201 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -45.930 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -453.394944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.394944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.394944 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.844 local terms energy: -168.131394 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.485 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -316.145000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145000 (E_RNA) where: Base-Base interactions energy: -169.677 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.860 local terms energy: -145.607496 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -7.466 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -338.396293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.396293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.396293 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.440 local terms energy: -150.906803 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -272.574762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.574762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.574762 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.170 local terms energy: -132.729516 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -8.964 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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -181.825567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.825567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.825567 (E_RNA) where: Base-Base interactions energy: -64.138 where: short stacking energy: -53.580 Base-Backbone interact. energy: 1.168 local terms energy: -118.855139 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: 5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -717.212043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.212043 (E_RNA) where: Base-Base interactions energy: -487.860 where: short stacking energy: -203.891 Base-Backbone interact. energy: -0.012 local terms energy: -229.340147 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -701.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.164174 (E_RNA) where: Base-Base interactions energy: -478.266 where: short stacking energy: -202.087 Base-Backbone interact. energy: 0.360 local terms energy: -223.258470 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -56.862 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -690.836493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.836493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.836493 (E_RNA) where: Base-Base interactions energy: -474.537 where: short stacking energy: -209.092 Base-Backbone interact. energy: -0.542 local terms energy: -215.757507 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -58.548 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -618.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.236697 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.837 local terms energy: -206.781241 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866116 (E_RNA) where: Base-Base interactions energy: -360.167 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.524 local terms energy: -211.175025 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -463.589648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.589648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.589648 (E_RNA) where: Base-Base interactions energy: -292.381 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.135 local terms energy: -171.073886 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -329.259685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.259685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259685 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -91.422 Base-Backbone interact. energy: 5.133 local terms energy: -175.560446 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -261.984967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984967 (E_RNA) where: Base-Base interactions energy: -130.750 where: short stacking energy: -59.403 Base-Backbone interact. energy: -1.586 local terms energy: -129.649459 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -279.067732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.067732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067732 (E_RNA) where: Base-Base interactions energy: -129.475 where: short stacking energy: -66.585 Base-Backbone interact. energy: 2.072 local terms energy: -151.663828 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -232.840308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.840308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.840308 (E_RNA) where: Base-Base interactions energy: -89.922 where: short stacking energy: -78.923 Base-Backbone interact. energy: -0.489 local terms energy: -142.428659 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -708.682550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.682550 (E_RNA) where: Base-Base interactions energy: -475.845 where: short stacking energy: -202.854 Base-Backbone interact. energy: -0.503 local terms energy: -232.335418 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -710.279058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279058 (E_RNA) where: Base-Base interactions energy: -480.797 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.325 local terms energy: -229.156622 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -51.015 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: 232 Temperature: 1.000000 Total energy: -698.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.847324 (E_RNA) where: Base-Base interactions energy: -467.880 where: short stacking energy: -199.900 Base-Backbone interact. energy: -0.861 local terms energy: -230.105379 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.492504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492504 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -167.857 Base-Backbone interact. energy: 1.561 local terms energy: -199.925484 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -546.775734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.775734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775734 (E_RNA) where: Base-Base interactions energy: -336.531 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.309 local terms energy: -209.934821 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -473.827668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827668 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.033 local terms energy: -195.260326 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -337.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.743066 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.448 local terms energy: -157.089590 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -283.402295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.402295 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -76.334 Base-Backbone interact. energy: 4.346 local terms energy: -136.054331 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -26.938 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -200.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.105216 (E_RNA) where: Base-Base interactions energy: -64.363 where: short stacking energy: -61.490 Base-Backbone interact. energy: -1.758 local terms energy: -133.984461 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -197.994187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.994187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.994187 (E_RNA) where: Base-Base interactions energy: -62.448 where: short stacking energy: -56.634 Base-Backbone interact. energy: 4.470 local terms energy: -140.015770 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.857709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.857709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.857709 (E_RNA) where: Base-Base interactions energy: -473.010 where: short stacking energy: -212.358 Base-Backbone interact. energy: -0.630 local terms energy: -248.217065 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -692.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.599056 (E_RNA) where: Base-Base interactions energy: -465.374 where: short stacking energy: -192.114 Base-Backbone interact. energy: -1.609 local terms energy: -225.615889 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -678.027508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.027508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.027508 (E_RNA) where: Base-Base interactions energy: -459.768 where: short stacking energy: -177.179 Base-Backbone interact. energy: 0.453 local terms energy: -218.712550 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -545.970784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970784 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.562 local terms energy: -196.417285 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -580.590147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590147 (E_RNA) where: Base-Base interactions energy: -385.528 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.176 local terms energy: -194.885925 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -467.178496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.178496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.178496 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -137.842 Base-Backbone interact. energy: 0.046 local terms energy: -182.056947 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -26.802 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -327.410259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410259 (E_RNA) where: Base-Base interactions energy: -161.352 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.801 local terms energy: -165.257593 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -270.053883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.053883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.053883 (E_RNA) where: Base-Base interactions energy: -156.923 where: short stacking energy: -71.886 Base-Backbone interact. energy: 4.984 local terms energy: -118.115352 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -233.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.395736 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -66.188 Base-Backbone interact. energy: -1.862 local terms energy: -139.445319 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -181.066215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.066215 (E_RNA) where: Base-Base interactions energy: -64.023 where: short stacking energy: -59.850 Base-Backbone interact. energy: 1.746 local terms energy: -118.788593 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: 6.308 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -727.924253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.924253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.924253 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -211.137 Base-Backbone interact. energy: -0.538 local terms energy: -241.432662 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -679.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.836495 (E_RNA) where: Base-Base interactions energy: -459.228 where: short stacking energy: -189.184 Base-Backbone interact. energy: -0.652 local terms energy: -219.956229 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -54.910 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: 234 Temperature: 1.000000 Total energy: -678.340301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.340301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.340301 (E_RNA) where: Base-Base interactions energy: -465.856 where: short stacking energy: -186.629 Base-Backbone interact. energy: 0.464 local terms energy: -212.947934 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -558.110361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110361 (E_RNA) where: Base-Base interactions energy: -358.949 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.726 local terms energy: -198.435822 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -559.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759516 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.568 local terms energy: -198.283174 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -476.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821102 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -125.921 Base-Backbone interact. energy: 0.824 local terms energy: -186.782345 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -32.199 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -295.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.722015 (E_RNA) where: Base-Base interactions energy: -144.475 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.976 local terms energy: -150.270902 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -287.459149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.459149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.459149 (E_RNA) where: Base-Base interactions energy: -134.258 where: short stacking energy: -82.679 Base-Backbone interact. energy: -1.451 local terms energy: -151.750127 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -214.748695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.748695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748695 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.753 local terms energy: -123.791705 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -197.907471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.907471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.907471 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -60.892 Base-Backbone interact. energy: 0.035 local terms energy: -118.107360 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -729.344527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.344527 (E_RNA) where: Base-Base interactions energy: -508.485 where: short stacking energy: -213.473 Base-Backbone interact. energy: 0.717 local terms energy: -221.576695 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -64.248 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -704.391254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.391254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.391254 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -201.508 Base-Backbone interact. energy: 4.297 local terms energy: -221.217666 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -665.670192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.670192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.670192 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -192.288 Base-Backbone interact. energy: -0.857 local terms energy: -220.912533 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -58.724 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -634.866645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.866645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.866645 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -193.706 Base-Backbone interact. energy: -1.603 local terms energy: -231.148971 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -56.691 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -544.475132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475132 (E_RNA) where: Base-Base interactions energy: -345.691 where: short stacking energy: -156.384 Base-Backbone interact. energy: -1.840 local terms energy: -196.944062 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -37.413 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -455.214812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.214812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.214812 (E_RNA) where: Base-Base interactions energy: -278.069 where: short stacking energy: -134.118 Base-Backbone interact. energy: 0.001 local terms energy: -177.146991 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -325.697121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697121 (E_RNA) where: Base-Base interactions energy: -170.637 where: short stacking energy: -107.451 Base-Backbone interact. energy: 0.343 local terms energy: -155.403760 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -323.164023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164023 (E_RNA) where: Base-Base interactions energy: -179.432 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.938 local terms energy: -142.794104 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -12.609 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -198.593457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.593457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.593457 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -47.695 Base-Backbone interact. energy: 2.495 local terms energy: -132.642912 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: 12.639 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -212.834487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.834487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.834487 (E_RNA) where: Base-Base interactions energy: -79.344 where: short stacking energy: -60.074 Base-Backbone interact. energy: 0.701 local terms energy: -134.191935 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.010 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -725.298258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.298258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.298258 (E_RNA) where: Base-Base interactions energy: -497.395 where: short stacking energy: -206.868 Base-Backbone interact. energy: 1.032 local terms energy: -228.935775 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -60.359 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -692.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.566024 (E_RNA) where: Base-Base interactions energy: -467.608 where: short stacking energy: -197.741 Base-Backbone interact. energy: -1.041 local terms energy: -223.916987 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -57.201 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -634.504925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.504925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.504925 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -179.894 Base-Backbone interact. energy: 0.802 local terms energy: -210.309307 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -650.394020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.394020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.394020 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -173.936 Base-Backbone interact. energy: -1.704 local terms energy: -225.782807 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -50.654 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -564.961795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961795 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.394 local terms energy: -208.093311 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -448.890394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.890394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890394 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -115.097 Base-Backbone interact. energy: 1.350 local terms energy: -184.112781 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -329.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747677 (E_RNA) where: Base-Base interactions energy: -166.277 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.827 local terms energy: -162.643501 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -16.479 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -338.145812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.145812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.145812 (E_RNA) where: Base-Base interactions energy: -162.849 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.799 local terms energy: -174.497485 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -18.838 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -225.541685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.541685 (E_RNA) where: Base-Base interactions energy: -96.503 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.536 local terms energy: -128.502946 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: 3.797 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -195.955211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.955211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.955211 (E_RNA) where: Base-Base interactions energy: -80.962 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.049 local terms energy: -114.944044 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -738.100295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.100295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.100295 (E_RNA) where: Base-Base interactions energy: -496.840 where: short stacking energy: -212.626 Base-Backbone interact. energy: -1.275 local terms energy: -239.985337 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -632.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.411153 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -176.575 Base-Backbone interact. energy: 0.932 local terms energy: -203.940530 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -681.312244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.312244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.312244 (E_RNA) where: Base-Base interactions energy: -465.566 where: short stacking energy: -195.202 Base-Backbone interact. energy: -0.403 local terms energy: -215.343488 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -647.813760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.813760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.813760 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -178.517 Base-Backbone interact. energy: -0.776 local terms energy: -221.251944 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -62.771 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -601.416070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416070 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.181 local terms energy: -202.300654 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -466.820033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820033 (E_RNA) where: Base-Base interactions energy: -293.250 where: short stacking energy: -112.825 Base-Backbone interact. energy: -1.936 local terms energy: -171.633887 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -317.782099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782099 (E_RNA) where: Base-Base interactions energy: -150.337 where: short stacking energy: -90.852 Base-Backbone interact. energy: -1.534 local terms energy: -165.910951 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -16.475 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -326.623663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.623663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.623663 (E_RNA) where: Base-Base interactions energy: -180.757 where: short stacking energy: -104.190 Base-Backbone interact. energy: 0.949 local terms energy: -146.815486 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -216.752241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.752241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.752241 (E_RNA) where: Base-Base interactions energy: -77.142 where: short stacking energy: -50.050 Base-Backbone interact. energy: -0.458 local terms energy: -139.152733 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: 8.432 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -183.237423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.237423 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.349 local terms energy: -118.128814 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -5.382 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -712.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.469095 (E_RNA) where: Base-Base interactions energy: -486.563 where: short stacking energy: -205.034 Base-Backbone interact. energy: 2.686 local terms energy: -228.592550 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -59.083 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -672.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.370241 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -191.641 Base-Backbone interact. energy: -2.000 local terms energy: -236.093860 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -673.733729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.733729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.733729 (E_RNA) where: Base-Base interactions energy: -465.471 where: short stacking energy: -190.740 Base-Backbone interact. energy: 0.632 local terms energy: -208.894969 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -677.610953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.610953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.610953 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -187.676 Base-Backbone interact. energy: -1.369 local terms energy: -213.384221 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -54.310 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -590.413900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413900 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.187 local terms energy: -210.092863 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -475.030177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.030177 (E_RNA) where: Base-Base interactions energy: -317.352 where: short stacking energy: -132.153 Base-Backbone interact. energy: 1.833 local terms energy: -159.511909 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -26.626 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -290.522459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522459 (E_RNA) where: Base-Base interactions energy: -133.965 where: short stacking energy: -89.297 Base-Backbone interact. energy: 0.118 local terms energy: -156.675693 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -289.144282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.144282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.144282 (E_RNA) where: Base-Base interactions energy: -142.862 where: short stacking energy: -93.358 Base-Backbone interact. energy: 0.683 local terms energy: -146.965374 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.162 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -211.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.057032 (E_RNA) where: Base-Base interactions energy: -65.563 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.203 local terms energy: -145.291296 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -25.577 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -191.610613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.610613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.610613 (E_RNA) where: Base-Base interactions energy: -63.384 where: short stacking energy: -54.839 Base-Backbone interact. energy: -1.374 local terms energy: -126.852965 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: 9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -713.891710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.891710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.891710 (E_RNA) where: Base-Base interactions energy: -485.339 where: short stacking energy: -191.834 Base-Backbone interact. energy: -0.754 local terms energy: -227.798482 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -662.979137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.979137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.979137 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.092 local terms energy: -224.618938 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -629.979651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.979651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.979651 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.503 local terms energy: -205.005038 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -661.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.242963 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -187.550 Base-Backbone interact. energy: -1.686 local terms energy: -211.343460 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -53.821 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -611.369136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.369136 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -175.309 Base-Backbone interact. energy: -1.150 local terms energy: -213.190843 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -523.522370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522370 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -133.421 Base-Backbone interact. energy: -1.832 local terms energy: -195.216724 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -38.908 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -303.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.721110 (E_RNA) where: Base-Base interactions energy: -147.653 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.477 local terms energy: -155.590758 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -239.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.277751 (E_RNA) where: Base-Base interactions energy: -82.163 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.587 local terms energy: -156.528323 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -306.384163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384163 (E_RNA) where: Base-Base interactions energy: -165.377 where: short stacking energy: -86.414 Base-Backbone interact. energy: 0.596 local terms energy: -141.602334 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -194.324219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.324219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.324219 (E_RNA) where: Base-Base interactions energy: -54.592 where: short stacking energy: -36.832 Base-Backbone interact. energy: 0.096 local terms energy: -139.828135 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: 4.795 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -726.514228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.514228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514228 (E_RNA) where: Base-Base interactions energy: -501.655 where: short stacking energy: -206.214 Base-Backbone interact. energy: -0.691 local terms energy: -224.168492 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -700.049698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.049698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.049698 (E_RNA) where: Base-Base interactions energy: -489.629 where: short stacking energy: -189.637 Base-Backbone interact. energy: 0.699 local terms energy: -211.119676 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -52.258 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -667.693456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.693456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.693456 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.854 local terms energy: -234.228363 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -30.825 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -619.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.242671 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -177.595 Base-Backbone interact. energy: 1.231 local terms energy: -222.961842 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -35.020 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -600.379810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379810 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -174.910 Base-Backbone interact. energy: 1.134 local terms energy: -210.693606 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -489.677894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677894 (E_RNA) where: Base-Base interactions energy: -307.091 where: short stacking energy: -135.754 Base-Backbone interact. energy: 1.371 local terms energy: -183.958401 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -33.429 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -298.678731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.678731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.678731 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -94.269 Base-Backbone interact. energy: 0.118 local terms energy: -139.954651 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.113 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -239.544545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.544545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.544545 (E_RNA) where: Base-Base interactions energy: -101.006 where: short stacking energy: -55.323 Base-Backbone interact. energy: -2.090 local terms energy: -136.449342 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: 8.597 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: 240 Temperature: 1.300000 Total energy: -331.666621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.666621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.666621 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.372 local terms energy: -142.064211 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -15.361 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -199.089951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089951 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -57.110 Base-Backbone interact. energy: 0.155 local terms energy: -126.729189 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -1.966 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -725.062754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.062754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.062754 (E_RNA) where: Base-Base interactions energy: -487.693 where: short stacking energy: -216.752 Base-Backbone interact. energy: -1.641 local terms energy: -235.728837 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -694.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.043018 (E_RNA) where: Base-Base interactions energy: -465.990 where: short stacking energy: -190.382 Base-Backbone interact. energy: 1.695 local terms energy: -229.747645 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -663.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.598392 (E_RNA) where: Base-Base interactions energy: -452.106 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.930 local terms energy: -210.561589 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -618.862278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.862278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862278 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -180.817 Base-Backbone interact. energy: 0.086 local terms energy: -226.589417 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -55.026 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.695464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695464 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -159.015 Base-Backbone interact. energy: 0.322 local terms energy: -193.411454 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -524.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.733391 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.592 local terms energy: -187.256751 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -313.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.418428 (E_RNA) where: Base-Base interactions energy: -173.313 where: short stacking energy: -95.287 Base-Backbone interact. energy: 0.649 local terms energy: -140.753931 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -13.353 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -361.475819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475819 (E_RNA) where: Base-Base interactions energy: -188.401 where: short stacking energy: -93.071 Base-Backbone interact. energy: 0.351 local terms energy: -173.425029 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -215.625560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.625560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.625560 (E_RNA) where: Base-Base interactions energy: -85.191 where: short stacking energy: -54.131 Base-Backbone interact. energy: 2.097 local terms energy: -132.531856 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: 6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -203.206495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.206495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.206495 (E_RNA) where: Base-Base interactions energy: -82.570 where: short stacking energy: -67.679 Base-Backbone interact. energy: 1.460 local terms energy: -122.096684 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -737.149644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.149644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.149644 (E_RNA) where: Base-Base interactions energy: -496.147 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.986 local terms energy: -240.016791 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -65.763 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -707.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.129723 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.776 local terms energy: -226.250821 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -37.929 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -685.657360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.657360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.657360 (E_RNA) where: Base-Base interactions energy: -468.914 where: short stacking energy: -183.892 Base-Backbone interact. energy: 0.449 local terms energy: -217.193093 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -27.290 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -632.306173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.306173 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.570 local terms energy: -223.168064 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -59.319 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -527.773510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773510 (E_RNA) where: Base-Base interactions energy: -337.885 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.464 local terms energy: -189.423971 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -471.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.902835 (E_RNA) where: Base-Base interactions energy: -287.714 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.247 local terms energy: -183.941470 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -401.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.436010 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -122.872 Base-Backbone interact. energy: -1.321 local terms energy: -161.868673 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -23.999 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -283.332777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.332777 (E_RNA) where: Base-Base interactions energy: -139.060 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.578 local terms energy: -143.694564 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -217.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.098813 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.011 local terms energy: -129.303844 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -196.372376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.372376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.372376 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.719 local terms energy: -124.620854 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -736.903683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.903683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.903683 (E_RNA) where: Base-Base interactions energy: -502.056 where: short stacking energy: -216.833 Base-Backbone interact. energy: -0.556 local terms energy: -234.291182 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -683.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.942589 (E_RNA) where: Base-Base interactions energy: -468.108 where: short stacking energy: -184.010 Base-Backbone interact. energy: -0.171 local terms energy: -215.664025 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -53.348 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -701.130887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.130887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.130887 (E_RNA) where: Base-Base interactions energy: -470.526 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.750 local terms energy: -229.854277 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -57.705 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -603.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871840 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -177.089 Base-Backbone interact. energy: -0.757 local terms energy: -193.468735 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -549.435349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.435349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435349 (E_RNA) where: Base-Base interactions energy: -362.751 where: short stacking energy: -161.291 Base-Backbone interact. energy: -1.605 local terms energy: -185.080143 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -379.142331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.142331 (E_RNA) where: Base-Base interactions energy: -207.538 where: short stacking energy: -116.214 Base-Backbone interact. energy: 0.166 local terms energy: -171.770941 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -24.218 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -444.881753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881753 (E_RNA) where: Base-Base interactions energy: -282.720 where: short stacking energy: -121.323 Base-Backbone interact. energy: 0.067 local terms energy: -162.229028 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -264.502413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.502413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.502413 (E_RNA) where: Base-Base interactions energy: -117.437 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.609 local terms energy: -146.456492 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -252.823712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.823712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.823712 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -76.097 Base-Backbone interact. energy: -1.112 local terms energy: -131.962307 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -23.146 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -205.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.948086 (E_RNA) where: Base-Base interactions energy: -75.850 where: short stacking energy: -63.368 Base-Backbone interact. energy: 2.163 local terms energy: -132.261872 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: 9.623 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -736.099244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.099244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.099244 (E_RNA) where: Base-Base interactions energy: -495.742 where: short stacking energy: -215.857 Base-Backbone interact. energy: -0.936 local terms energy: -239.421514 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -689.275325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.275325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.275325 (E_RNA) where: Base-Base interactions energy: -474.393 where: short stacking energy: -196.710 Base-Backbone interact. energy: 0.316 local terms energy: -215.197923 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -55.859 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -682.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.382472 (E_RNA) where: Base-Base interactions energy: -486.065 where: short stacking energy: -196.121 Base-Backbone interact. energy: 2.461 local terms energy: -198.778294 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -630.742834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.742834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.742834 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.722 local terms energy: -222.544649 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -54.920 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -545.492764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492764 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -151.159 Base-Backbone interact. energy: 1.881 local terms energy: -193.898011 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -414.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.591832 (E_RNA) where: Base-Base interactions energy: -249.903 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.609 local terms energy: -164.079046 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -437.026475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.026475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.026475 (E_RNA) where: Base-Base interactions energy: -279.161 where: short stacking energy: -115.988 Base-Backbone interact. energy: -2.047 local terms energy: -155.818875 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -21.234 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -219.053558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.053558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.053558 (E_RNA) where: Base-Base interactions energy: -96.531 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.197 local terms energy: -122.325201 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -208.338415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.338415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338415 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.856 local terms energy: -135.592831 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: 3.642 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -211.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.503323 (E_RNA) where: Base-Base interactions energy: -78.254 where: short stacking energy: -61.269 Base-Backbone interact. energy: 0.519 local terms energy: -133.768086 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -9.339 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -731.330175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.330175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.330175 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -208.717 Base-Backbone interact. energy: 1.768 local terms energy: -254.609821 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -63.245 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -703.809464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.809464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.809464 (E_RNA) where: Base-Base interactions energy: -454.730 where: short stacking energy: -201.670 Base-Backbone interact. energy: -1.026 local terms energy: -248.054236 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -697.952315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.952315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.952315 (E_RNA) where: Base-Base interactions energy: -462.870 where: short stacking energy: -200.897 Base-Backbone interact. energy: -0.071 local terms energy: -235.011563 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -647.481017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.481017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.481017 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.609 local terms energy: -218.646176 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -54.082 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -520.764401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764401 (E_RNA) where: Base-Base interactions energy: -328.118 where: short stacking energy: -150.393 Base-Backbone interact. energy: 0.022 local terms energy: -192.668198 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -34.324 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -458.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.600038 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -123.789 Base-Backbone interact. energy: -2.154 local terms energy: -167.693340 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -404.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.772783 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -120.717 Base-Backbone interact. energy: 0.186 local terms energy: -161.587705 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -208.732156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.732156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.732156 (E_RNA) where: Base-Base interactions energy: -79.805 where: short stacking energy: -69.378 Base-Backbone interact. energy: -0.897 local terms energy: -128.030122 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -207.591425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.591425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.591425 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.279 local terms energy: -125.952119 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: 4.889 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -204.005145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.005145 (E_RNA) where: Base-Base interactions energy: -74.322 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.396 local terms energy: -129.287038 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 7.203 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: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -714.573523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.573523 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -178.824 Base-Backbone interact. energy: -1.230 local terms energy: -242.037742 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -724.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.437860 (E_RNA) where: Base-Base interactions energy: -483.788 where: short stacking energy: -204.161 Base-Backbone interact. energy: -1.895 local terms energy: -238.754765 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -40.351 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -661.288429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.288429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.288429 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.095 local terms energy: -222.283636 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -669.075307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.075307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.075307 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -182.195 Base-Backbone interact. energy: -0.725 local terms energy: -224.734969 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -51.355 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -531.134539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134539 (E_RNA) where: Base-Base interactions energy: -335.110 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.768 local terms energy: -195.256707 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -445.344804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.344804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.344804 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.391 local terms energy: -168.160021 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -404.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.782817 (E_RNA) where: Base-Base interactions energy: -237.680 where: short stacking energy: -114.398 Base-Backbone interact. energy: -0.951 local terms energy: -166.150908 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -251.398448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398448 (E_RNA) where: Base-Base interactions energy: -84.277 where: short stacking energy: -73.454 Base-Backbone interact. energy: -0.137 local terms energy: -166.984368 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -16.019 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -200.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.350554 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -67.110 Base-Backbone interact. energy: 0.411 local terms energy: -114.902291 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: 4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -229.860677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.860677 (E_RNA) where: Base-Base interactions energy: -102.841 where: short stacking energy: -54.674 Base-Backbone interact. energy: -1.545 local terms energy: -125.474715 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -715.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.398396 (E_RNA) where: Base-Base interactions energy: -488.427 where: short stacking energy: -188.115 Base-Backbone interact. energy: -0.551 local terms energy: -226.420493 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -57.734 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -700.434205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.434205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.434205 (E_RNA) where: Base-Base interactions energy: -464.467 where: short stacking energy: -204.337 Base-Backbone interact. energy: 0.823 local terms energy: -236.790548 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -673.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.792521 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -191.245 Base-Backbone interact. energy: -0.625 local terms energy: -230.030630 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -669.182984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.182984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.182984 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -184.596 Base-Backbone interact. energy: 0.079 local terms energy: -226.607156 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -29.672 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.026098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026098 (E_RNA) where: Base-Base interactions energy: -326.794 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.739 local terms energy: -201.493338 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -484.633388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.633388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.633388 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -127.577 Base-Backbone interact. energy: 0.748 local terms energy: -183.068246 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -445.337130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.337130 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -135.426 Base-Backbone interact. energy: 2.578 local terms energy: -168.678376 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -227.266013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266013 (E_RNA) where: Base-Base interactions energy: -89.652 where: short stacking energy: -52.910 Base-Backbone interact. energy: 0.362 local terms energy: -137.975798 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -210.156918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156918 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.739 local terms energy: -146.308096 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: 5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -204.910529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.910529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.910529 (E_RNA) where: Base-Base interactions energy: -71.017 where: short stacking energy: -63.240 Base-Backbone interact. energy: 2.596 local terms energy: -136.490261 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -707.260641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.260641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.260641 (E_RNA) where: Base-Base interactions energy: -484.940 where: short stacking energy: -200.579 Base-Backbone interact. energy: -0.743 local terms energy: -221.577920 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -705.430333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.430333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.430333 (E_RNA) where: Base-Base interactions energy: -479.632 where: short stacking energy: -201.236 Base-Backbone interact. energy: -0.846 local terms energy: -224.952385 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -61.781 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -667.231093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.231093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.231093 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.167 local terms energy: -215.943839 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -678.259725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.259725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.259725 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -198.952 Base-Backbone interact. energy: 1.027 local terms energy: -226.128894 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -477.982272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.982272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.982272 (E_RNA) where: Base-Base interactions energy: -274.316 where: short stacking energy: -132.946 Base-Backbone interact. energy: -1.402 local terms energy: -202.264040 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -522.737160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737160 (E_RNA) where: Base-Base interactions energy: -345.760 where: short stacking energy: -137.220 Base-Backbone interact. energy: 0.038 local terms energy: -177.014789 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -389.715929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715929 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.403 local terms energy: -141.204783 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -229.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.934090 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -77.472 Base-Backbone interact. energy: -1.766 local terms energy: -146.599414 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -4.861 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -196.428489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.428489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.428489 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -45.070 Base-Backbone interact. energy: -1.023 local terms energy: -136.825427 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: 1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -202.006950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006950 (E_RNA) where: Base-Base interactions energy: -80.596 where: short stacking energy: -58.167 Base-Backbone interact. energy: 1.919 local terms energy: -123.330568 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: 7.020 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -728.361067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.361067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.361067 (E_RNA) where: Base-Base interactions energy: -499.578 where: short stacking energy: -206.663 Base-Backbone interact. energy: -0.735 local terms energy: -228.047480 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -60.948 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -701.041204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.041204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.041204 (E_RNA) where: Base-Base interactions energy: -484.527 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.502 local terms energy: -216.013095 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -54.824 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -674.696084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.696084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.696084 (E_RNA) where: Base-Base interactions energy: -451.286 where: short stacking energy: -189.560 Base-Backbone interact. energy: -1.591 local terms energy: -221.818570 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -667.004756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004756 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -187.769 Base-Backbone interact. energy: 0.006 local terms energy: -228.711694 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -21.476 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -467.541506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.541506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.541506 (E_RNA) where: Base-Base interactions energy: -291.998 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.560 local terms energy: -174.982902 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -21.070 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -384.527121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.527121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.527121 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.337 local terms energy: -157.803228 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -10.950 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -490.305728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305728 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -128.852 Base-Backbone interact. energy: 1.164 local terms energy: -183.735084 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -223.319497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.319497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.319497 (E_RNA) where: Base-Base interactions energy: -87.896 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.206 local terms energy: -135.217213 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -213.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.041209 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -51.178 Base-Backbone interact. energy: 3.144 local terms energy: -146.444603 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: 0.532 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -197.699910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.699910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699910 (E_RNA) where: Base-Base interactions energy: -75.895 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.766 local terms energy: -121.038649 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -731.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.978618 (E_RNA) where: Base-Base interactions energy: -511.729 where: short stacking energy: -193.833 Base-Backbone interact. energy: 3.133 local terms energy: -223.382969 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -55.473 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -713.305215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.305215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.305215 (E_RNA) where: Base-Base interactions energy: -464.199 where: short stacking energy: -196.695 Base-Backbone interact. energy: 0.808 local terms energy: -249.914399 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -676.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.433753 (E_RNA) where: Base-Base interactions energy: -457.940 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.004 local terms energy: -218.490293 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -650.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653159 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -188.473 Base-Backbone interact. energy: 1.361 local terms energy: -203.227215 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -51.550 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -493.267555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.267555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.267555 (E_RNA) where: Base-Base interactions energy: -316.132 where: short stacking energy: -153.491 Base-Backbone interact. energy: 0.482 local terms energy: -177.617295 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -33.839 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -373.800909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.800909 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -105.103 Base-Backbone interact. energy: -1.364 local terms energy: -162.736399 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -470.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.687640 (E_RNA) where: Base-Base interactions energy: -305.551 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.689 local terms energy: -164.448062 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -238.512684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.512684 (E_RNA) where: Base-Base interactions energy: -92.789 where: short stacking energy: -76.118 Base-Backbone interact. energy: -1.020 local terms energy: -144.703236 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -234.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470461 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -61.198 Base-Backbone interact. energy: 0.810 local terms energy: -134.302604 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -9.090 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -192.263676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.263676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.263676 (E_RNA) where: Base-Base interactions energy: -63.275 where: short stacking energy: -54.861 Base-Backbone interact. energy: 2.296 local terms energy: -131.285608 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: 4.775 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -716.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.214122 (E_RNA) where: Base-Base interactions energy: -484.454 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.485 local terms energy: -231.275031 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -713.173264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.173264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.173264 (E_RNA) where: Base-Base interactions energy: -483.811 where: short stacking energy: -211.042 Base-Backbone interact. energy: -1.236 local terms energy: -228.126496 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -57.474 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -695.078441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.078441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.078441 (E_RNA) where: Base-Base interactions energy: -469.978 where: short stacking energy: -199.625 Base-Backbone interact. energy: -0.514 local terms energy: -224.586453 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -57.576 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -659.410544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.410544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.410544 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -187.057 Base-Backbone interact. energy: 3.317 local terms energy: -222.009872 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -30.357 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -437.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.543146 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -122.168 Base-Backbone interact. energy: -1.228 local terms energy: -185.853292 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -519.848081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.848081 (E_RNA) where: Base-Base interactions energy: -338.720 where: short stacking energy: -149.781 Base-Backbone interact. energy: 2.173 local terms energy: -183.301482 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -390.233669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233669 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.864 local terms energy: -154.482198 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -234.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.269672 (E_RNA) where: Base-Base interactions energy: -89.322 where: short stacking energy: -71.280 Base-Backbone interact. energy: 1.326 local terms energy: -146.273743 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -222.305637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.305637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.305637 (E_RNA) where: Base-Base interactions energy: -109.387 where: short stacking energy: -72.748 Base-Backbone interact. energy: -1.255 local terms energy: -111.663483 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -193.970923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.970923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.970923 (E_RNA) where: Base-Base interactions energy: -77.407 where: short stacking energy: -38.477 Base-Backbone interact. energy: 2.853 local terms energy: -119.417427 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -713.861677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.861677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.861677 (E_RNA) where: Base-Base interactions energy: -485.753 where: short stacking energy: -200.399 Base-Backbone interact. energy: -0.488 local terms energy: -227.620858 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -688.683368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.683368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.683368 (E_RNA) where: Base-Base interactions energy: -459.022 where: short stacking energy: -193.391 Base-Backbone interact. energy: -0.901 local terms energy: -228.761083 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -689.037674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.037674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.037674 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -194.583 Base-Backbone interact. energy: -0.825 local terms energy: -224.780333 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -665.285423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.285423 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -186.602 Base-Backbone interact. energy: 0.510 local terms energy: -222.258298 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -57.170 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: 252 Temperature: 1.100000 Total energy: -556.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245036 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -146.963 Base-Backbone interact. energy: -1.421 local terms energy: -210.039588 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -36.890 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -458.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.404732 (E_RNA) where: Base-Base interactions energy: -288.079 where: short stacking energy: -128.348 Base-Backbone interact. energy: 1.187 local terms energy: -171.512759 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -394.878466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.878466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.878466 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -110.742 Base-Backbone interact. energy: -1.255 local terms energy: -160.290407 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -234.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.744082 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.677 local terms energy: -142.531470 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -219.058656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058656 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -78.736 Base-Backbone interact. energy: 4.741 local terms energy: -123.061842 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -206.161761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.161761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.161761 (E_RNA) where: Base-Base interactions energy: -80.338 where: short stacking energy: -62.327 Base-Backbone interact. energy: -1.639 local terms energy: -124.184692 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -720.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.066910 (E_RNA) where: Base-Base interactions energy: -488.563 where: short stacking energy: -208.746 Base-Backbone interact. energy: -0.631 local terms energy: -230.872754 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -706.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.242451 (E_RNA) where: Base-Base interactions energy: -492.488 where: short stacking energy: -197.138 Base-Backbone interact. energy: -1.622 local terms energy: -212.133078 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -696.216159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.216159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.216159 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -203.787 Base-Backbone interact. energy: -0.761 local terms energy: -216.307680 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -56.507 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -660.351671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.351671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.351671 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -181.612 Base-Backbone interact. energy: -1.970 local terms energy: -218.076671 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -55.418 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: 253 Temperature: 1.100000 Total energy: -541.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034691 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -138.250 Base-Backbone interact. energy: -1.571 local terms energy: -185.092658 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -39.422 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -462.433597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433597 (E_RNA) where: Base-Base interactions energy: -275.798 where: short stacking energy: -126.650 Base-Backbone interact. energy: -1.080 local terms energy: -185.555577 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -385.790486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.790486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.790486 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -118.954 Base-Backbone interact. energy: 0.380 local terms energy: -174.635085 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -225.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100355 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.177 local terms energy: -153.118280 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.414 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -240.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789560 (E_RNA) where: Base-Base interactions energy: -107.252 where: short stacking energy: -51.330 Base-Backbone interact. energy: -2.768 local terms energy: -130.769263 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -32.175 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -210.897866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897866 (E_RNA) where: Base-Base interactions energy: -77.635 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.858 local terms energy: -132.404241 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: 7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -727.619433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.619433 (E_RNA) where: Base-Base interactions energy: -484.549 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.298 local terms energy: -242.773017 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -681.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.239095 (E_RNA) where: Base-Base interactions energy: -471.460 where: short stacking energy: -181.589 Base-Backbone interact. energy: -0.932 local terms energy: -208.847020 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -58.118 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -697.561673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.561673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.561673 (E_RNA) where: Base-Base interactions energy: -475.309 where: short stacking energy: -193.280 Base-Backbone interact. energy: 1.650 local terms energy: -223.902715 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -659.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.788452 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -179.106 Base-Backbone interact. energy: -1.448 local terms energy: -205.393685 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.972 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: 254 Temperature: 1.100000 Total energy: -528.867890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867890 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.995 local terms energy: -178.712045 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -452.095410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.095410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.095410 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -136.397 Base-Backbone interact. energy: -2.687 local terms energy: -181.016587 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -33.431 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -363.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.282274 (E_RNA) where: Base-Base interactions energy: -200.339 where: short stacking energy: -99.168 Base-Backbone interact. energy: 1.708 local terms energy: -164.651105 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -17.135 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -237.354411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.354411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.354411 (E_RNA) where: Base-Base interactions energy: -96.577 where: short stacking energy: -60.836 Base-Backbone interact. energy: 1.253 local terms energy: -142.030675 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -250.033948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.033948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.033948 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -63.040 Base-Backbone interact. energy: -1.744 local terms energy: -134.043673 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -10.071 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -206.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.446147 (E_RNA) where: Base-Base interactions energy: -80.274 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.538 local terms energy: -125.633925 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -723.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.360981 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -208.624 Base-Backbone interact. energy: -0.115 local terms energy: -234.665615 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -33.266 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -725.748125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.748125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.748125 (E_RNA) where: Base-Base interactions energy: -484.991 where: short stacking energy: -202.702 Base-Backbone interact. energy: -1.202 local terms energy: -239.555915 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -64.244 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -676.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.824333 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.782 local terms energy: -222.263403 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -654.180045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.180045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.180045 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.642 local terms energy: -226.069171 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.478807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478807 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -176.316 Base-Backbone interact. energy: 0.291 local terms energy: -175.952401 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -429.344405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.344405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.344405 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.369 local terms energy: -182.066175 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -10.633 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -388.897213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.897213 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -109.653 Base-Backbone interact. energy: 0.073 local terms energy: -145.421390 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -210.388602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.388602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.388602 (E_RNA) where: Base-Base interactions energy: -69.541 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.690 local terms energy: -140.157810 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -220.871884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.871884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.871884 (E_RNA) where: Base-Base interactions energy: -90.725 where: short stacking energy: -84.782 Base-Backbone interact. energy: 1.101 local terms energy: -131.248004 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -6.404 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -190.216165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.216165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.216165 (E_RNA) where: Base-Base interactions energy: -64.443 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.899 local terms energy: -124.873897 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -729.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.109656 (E_RNA) where: Base-Base interactions energy: -496.746 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.131 local terms energy: -232.232673 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -727.119033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.119033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.119033 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -206.651 Base-Backbone interact. energy: 0.232 local terms energy: -230.281867 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -679.358731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.358731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.358731 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -192.039 Base-Backbone interact. energy: -1.279 local terms energy: -217.956028 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -637.019050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.019050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.019050 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.594 local terms energy: -215.639379 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -60.102 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -573.640842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640842 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -171.295 Base-Backbone interact. energy: 0.306 local terms energy: -204.496377 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -46.833 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -398.061230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.061230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061230 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -107.487 Base-Backbone interact. energy: 0.499 local terms energy: -158.157482 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -10.653 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: 256 Temperature: 1.200000 Total energy: -375.398034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.398034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.398034 (E_RNA) where: Base-Base interactions energy: -213.734 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.163 local terms energy: -161.500806 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -223.024052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.024052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.024052 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -58.353 Base-Backbone interact. energy: -1.130 local terms energy: -149.098643 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -204.176895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176895 (E_RNA) where: Base-Base interactions energy: -62.733 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.926 local terms energy: -140.517830 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -231.298764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.298764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298764 (E_RNA) where: Base-Base interactions energy: -94.382 where: short stacking energy: -36.670 Base-Backbone interact. energy: 0.720 local terms energy: -137.636659 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: 6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -711.508463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.508463 (E_RNA) where: Base-Base interactions energy: -482.085 where: short stacking energy: -205.322 Base-Backbone interact. energy: 1.209 local terms energy: -230.632691 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -714.159723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.159723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.159723 (E_RNA) where: Base-Base interactions energy: -501.946 where: short stacking energy: -209.856 Base-Backbone interact. energy: -0.185 local terms energy: -212.028937 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -669.943260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.943260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.943260 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -179.028 Base-Backbone interact. energy: -3.379 local terms energy: -219.128080 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -53.613 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -599.465642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465642 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -180.513 Base-Backbone interact. energy: -0.862 local terms energy: -217.617310 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -59.189 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -554.869235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.869235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869235 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.401 local terms energy: -195.104932 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -447.762198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762198 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -123.457 Base-Backbone interact. energy: -0.732 local terms energy: -189.592325 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -32.172 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: 257 Temperature: 1.200000 Total energy: -396.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.168294 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.788 local terms energy: -164.786751 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -204.731227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.731227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.731227 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -59.038 Base-Backbone interact. energy: 2.723 local terms energy: -147.694953 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: 1.054 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -209.504222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.504222 (E_RNA) where: Base-Base interactions energy: -68.151 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.495 local terms energy: -140.857741 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -235.748515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748515 (E_RNA) where: Base-Base interactions energy: -106.688 where: short stacking energy: -71.873 Base-Backbone interact. energy: -1.802 local terms energy: -127.258589 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -728.699138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.699138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.699138 (E_RNA) where: Base-Base interactions energy: -505.931 where: short stacking energy: -210.842 Base-Backbone interact. energy: -0.944 local terms energy: -221.824674 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -26.281 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -691.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.672697 (E_RNA) where: Base-Base interactions energy: -470.938 where: short stacking energy: -191.814 Base-Backbone interact. energy: 0.372 local terms energy: -221.107224 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -53.590 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -690.460936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.460936 (E_RNA) where: Base-Base interactions energy: -483.851 where: short stacking energy: -189.801 Base-Backbone interact. energy: 0.413 local terms energy: -207.023339 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -624.569762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.569762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569762 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -183.611 Base-Backbone interact. energy: 1.361 local terms energy: -205.810016 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -570.160209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160209 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.775 local terms energy: -192.000595 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -431.450517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.450517 (E_RNA) where: Base-Base interactions energy: -284.209 where: short stacking energy: -119.150 Base-Backbone interact. energy: -1.382 local terms energy: -145.859656 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -358.324681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.324681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324681 (E_RNA) where: Base-Base interactions energy: -196.731 where: short stacking energy: -101.388 Base-Backbone interact. energy: -1.427 local terms energy: -160.167522 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -16.837 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -240.280072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.280072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.280072 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -79.156 Base-Backbone interact. energy: -2.036 local terms energy: -134.122758 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -4.637 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -207.083123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.083123 (E_RNA) where: Base-Base interactions energy: -68.912 where: short stacking energy: -67.969 Base-Backbone interact. energy: -1.368 local terms energy: -136.803263 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -202.630800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.630800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630800 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -50.126 Base-Backbone interact. energy: -2.489 local terms energy: -118.227944 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.830 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -727.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.823957 (E_RNA) where: Base-Base interactions energy: -493.964 where: short stacking energy: -202.834 Base-Backbone interact. energy: -0.024 local terms energy: -233.835897 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -719.766015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.766015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.766015 (E_RNA) where: Base-Base interactions energy: -489.958 where: short stacking energy: -206.054 Base-Backbone interact. energy: -1.297 local terms energy: -228.511379 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.962 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -691.933971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.933971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.933971 (E_RNA) where: Base-Base interactions energy: -462.027 where: short stacking energy: -198.146 Base-Backbone interact. energy: 0.050 local terms energy: -229.956527 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -56.187 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.854156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854156 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -153.444 Base-Backbone interact. energy: -1.426 local terms energy: -207.833266 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -32.294 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -587.298524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298524 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.487 local terms energy: -195.058468 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -53.194 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -444.280247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.280247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.280247 (E_RNA) where: Base-Base interactions energy: -242.619 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.059 local terms energy: -201.602088 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -388.743020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743020 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.745 local terms energy: -152.698838 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -238.189761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.189761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.189761 (E_RNA) where: Base-Base interactions energy: -106.670 where: short stacking energy: -89.137 Base-Backbone interact. energy: 2.462 local terms energy: -133.981425 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -5.787 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -214.331685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331685 (E_RNA) where: Base-Base interactions energy: -74.860 where: short stacking energy: -70.665 Base-Backbone interact. energy: 1.733 local terms energy: -141.205048 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.618 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -184.306073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.306073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.306073 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -60.172 Base-Backbone interact. energy: 4.395 local terms energy: -126.843033 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -739.232360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.232360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.232360 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -202.505 Base-Backbone interact. energy: 0.035 local terms energy: -237.739493 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -722.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.178649 (E_RNA) where: Base-Base interactions energy: -504.100 where: short stacking energy: -197.262 Base-Backbone interact. energy: -0.496 local terms energy: -217.582468 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -694.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.899803 (E_RNA) where: Base-Base interactions energy: -473.567 where: short stacking energy: -201.114 Base-Backbone interact. energy: -1.016 local terms energy: -220.317533 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.792268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792268 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.338 local terms energy: -210.442172 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -557.110947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110947 (E_RNA) where: Base-Base interactions energy: -364.376 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.807 local terms energy: -191.927787 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -432.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508968 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -117.227 Base-Backbone interact. energy: 0.562 local terms energy: -158.195488 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -392.748420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.748420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.748420 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.735 local terms energy: -173.026090 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -227.735492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.735492 (E_RNA) where: Base-Base interactions energy: -76.165 where: short stacking energy: -68.341 Base-Backbone interact. energy: 0.123 local terms energy: -151.693728 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -217.831437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831437 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -74.413 Base-Backbone interact. energy: -1.151 local terms energy: -117.104042 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -200.383300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.383300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.383300 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.630 local terms energy: -131.125522 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: 10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -740.661300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.661300 (E_RNA) where: Base-Base interactions energy: -497.331 where: short stacking energy: -218.457 Base-Backbone interact. energy: -1.849 local terms energy: -241.481404 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -722.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.640098 (E_RNA) where: Base-Base interactions energy: -497.356 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.112 local terms energy: -225.172599 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -56.454 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -688.043307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.043307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.043307 (E_RNA) where: Base-Base interactions energy: -462.233 where: short stacking energy: -217.370 Base-Backbone interact. energy: 2.808 local terms energy: -228.618444 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -584.485159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485159 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.948 local terms energy: -197.823577 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -49.024 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -544.472927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472927 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -150.569 Base-Backbone interact. energy: -1.018 local terms energy: -182.767366 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -445.489164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.489164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.489164 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -130.441 Base-Backbone interact. energy: -1.360 local terms energy: -186.522272 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -397.861160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.861160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.861160 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -118.574 Base-Backbone interact. energy: 1.043 local terms energy: -161.851531 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -269.888577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888577 (E_RNA) where: Base-Base interactions energy: -143.796 where: short stacking energy: -70.873 Base-Backbone interact. energy: -1.305 local terms energy: -124.787484 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -200.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.457784 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -36.401 Base-Backbone interact. energy: -0.439 local terms energy: -129.950134 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: 9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -196.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.606826 (E_RNA) where: Base-Base interactions energy: -72.476 where: short stacking energy: -46.211 Base-Backbone interact. energy: -1.383 local terms energy: -122.748314 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: 6.921 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: 262 Temperature: 0.900000 Total energy: -721.851779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.851779 (E_RNA) where: Base-Base interactions energy: -488.804 where: short stacking energy: -200.387 Base-Backbone interact. energy: -0.102 local terms energy: -232.945103 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -55.650 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -729.623251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.623251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.623251 (E_RNA) where: Base-Base interactions energy: -507.027 where: short stacking energy: -211.836 Base-Backbone interact. energy: 0.940 local terms energy: -223.536341 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -59.545 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -700.175010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.175010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.175010 (E_RNA) where: Base-Base interactions energy: -479.222 where: short stacking energy: -204.061 Base-Backbone interact. energy: -0.477 local terms energy: -220.476353 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -599.684530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684530 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.619 local terms energy: -204.999686 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -548.320780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320780 (E_RNA) where: Base-Base interactions energy: -370.554 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.806 local terms energy: -176.960158 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -436.097471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.097471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.097471 (E_RNA) where: Base-Base interactions energy: -255.213 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.442 local terms energy: -180.442521 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -388.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450883 (E_RNA) where: Base-Base interactions energy: -226.603 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.616 local terms energy: -161.231807 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -288.171751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.171751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.171751 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -77.949 Base-Backbone interact. energy: 0.332 local terms energy: -134.807261 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -200.135320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.135320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.135320 (E_RNA) where: Base-Base interactions energy: -75.120 where: short stacking energy: -66.059 Base-Backbone interact. energy: 1.558 local terms energy: -126.574003 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: 5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -205.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.274422 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.659 local terms energy: -139.507839 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -24.438 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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -730.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.620774 (E_RNA) where: Base-Base interactions energy: -498.674 where: short stacking energy: -197.369 Base-Backbone interact. energy: -0.685 local terms energy: -231.262716 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -723.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.502992 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.689 local terms energy: -241.089455 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -68.005 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -681.008568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.008568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.008568 (E_RNA) where: Base-Base interactions energy: -473.136 where: short stacking energy: -194.698 Base-Backbone interact. energy: -0.460 local terms energy: -207.412707 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -28.591 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.724368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724368 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.549 local terms energy: -192.703677 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.982 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: 263 Temperature: 1.100000 Total energy: -559.857432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857432 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.388 local terms energy: -186.040603 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -445.102373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.102373 (E_RNA) where: Base-Base interactions energy: -255.257 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.519 local terms energy: -189.326669 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -30.561 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -370.230798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.230798 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.374 local terms energy: -158.087897 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -20.734 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -253.283815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.283815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.283815 (E_RNA) where: Base-Base interactions energy: -105.762 where: short stacking energy: -52.993 Base-Backbone interact. energy: 0.904 local terms energy: -148.425473 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -2.107 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -281.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.601914 (E_RNA) where: Base-Base interactions energy: -161.371 where: short stacking energy: -67.343 Base-Backbone interact. energy: 0.311 local terms energy: -120.541984 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -199.324336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.324336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.324336 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.181 local terms energy: -104.089838 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: 16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -707.879210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.879210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.879210 (E_RNA) where: Base-Base interactions energy: -489.056 where: short stacking energy: -197.348 Base-Backbone interact. energy: 0.906 local terms energy: -219.729443 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -713.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.615976 (E_RNA) where: Base-Base interactions energy: -480.829 where: short stacking energy: -195.535 Base-Backbone interact. energy: -1.676 local terms energy: -231.111405 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -693.221389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.221389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.221389 (E_RNA) where: Base-Base interactions energy: -468.468 where: short stacking energy: -188.327 Base-Backbone interact. energy: -0.497 local terms energy: -224.256069 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -615.805684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805684 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.559 local terms energy: -193.973745 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -580.440932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440932 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.548 local terms energy: -203.235518 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -45.255 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -431.592776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.592776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.592776 (E_RNA) where: Base-Base interactions energy: -244.877 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.748 local terms energy: -185.968201 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -27.647 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: 264 Temperature: 1.200000 Total energy: -368.838918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.838918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.838918 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.218 local terms energy: -178.022939 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -265.568605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.568605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.568605 (E_RNA) where: Base-Base interactions energy: -123.101 where: short stacking energy: -82.643 Base-Backbone interact. energy: -1.318 local terms energy: -141.150172 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -2.627 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -210.634946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.634946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634946 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -68.825 Base-Backbone interact. energy: 4.063 local terms energy: -139.859230 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -10.323 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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -267.680886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.680886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.680886 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.065 local terms energy: -126.022919 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -711.332353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.332353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.332353 (E_RNA) where: Base-Base interactions energy: -482.684 where: short stacking energy: -185.767 Base-Backbone interact. energy: -1.872 local terms energy: -226.776325 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -706.664947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.664947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.664947 (E_RNA) where: Base-Base interactions energy: -475.733 where: short stacking energy: -191.624 Base-Backbone interact. energy: -1.578 local terms energy: -229.353653 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -695.461623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.461623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.461623 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -198.209 Base-Backbone interact. energy: 0.380 local terms energy: -224.359775 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -601.120669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120669 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -181.603 Base-Backbone interact. energy: -0.263 local terms energy: -201.164746 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -45.917 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -564.123327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123327 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.789 local terms energy: -190.902319 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -444.519618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519618 (E_RNA) where: Base-Base interactions energy: -262.246 where: short stacking energy: -108.118 Base-Backbone interact. energy: 3.573 local terms energy: -185.846740 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -400.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.653641 (E_RNA) where: Base-Base interactions energy: -223.658 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.677 local terms energy: -176.318492 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -272.128293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.128293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128293 (E_RNA) where: Base-Base interactions energy: -131.077 where: short stacking energy: -73.934 Base-Backbone interact. energy: -1.607 local terms energy: -139.444092 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -190.941000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.941000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.941000 (E_RNA) where: Base-Base interactions energy: -59.383 where: short stacking energy: -49.730 Base-Backbone interact. energy: -0.567 local terms energy: -130.991532 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -21.502 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -182.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.399173 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.584 local terms energy: -105.640353 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: 14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -728.044873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.044873 (E_RNA) where: Base-Base interactions energy: -491.229 where: short stacking energy: -205.127 Base-Backbone interact. energy: 3.336 local terms energy: -240.151798 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -32.861 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -709.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.380391 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -215.196 Base-Backbone interact. energy: -0.621 local terms energy: -230.206822 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -703.447095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.447095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.447095 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -211.062 Base-Backbone interact. energy: -1.938 local terms energy: -217.675394 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -58.027 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: 266 Temperature: 1.050000 Total energy: -622.520626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.520626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.520626 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -169.145 Base-Backbone interact. energy: 0.693 local terms energy: -217.074634 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -51.463 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -563.239525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239525 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.018 local terms energy: -192.914995 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -516.571223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571223 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -142.704 Base-Backbone interact. energy: -1.138 local terms energy: -183.796738 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -31.435 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -230.844461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.844461 (E_RNA) where: Base-Base interactions energy: -91.856 where: short stacking energy: -58.463 Base-Backbone interact. energy: -1.210 local terms energy: -137.778225 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: 0.109 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -388.548522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548522 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.717 local terms energy: -160.595352 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -239.703056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703056 (E_RNA) where: Base-Base interactions energy: -112.878 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.429 local terms energy: -126.396159 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: 3.972 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -198.570968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.570968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.570968 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -51.070 Base-Backbone interact. energy: 2.198 local terms energy: -134.058515 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -743.337084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.337084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.337084 (E_RNA) where: Base-Base interactions energy: -499.206 where: short stacking energy: -216.828 Base-Backbone interact. energy: -0.846 local terms energy: -243.284905 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -722.053837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.053837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.053837 (E_RNA) where: Base-Base interactions energy: -482.355 where: short stacking energy: -209.245 Base-Backbone interact. energy: -0.347 local terms energy: -239.351290 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -702.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115569 (E_RNA) where: Base-Base interactions energy: -479.961 where: short stacking energy: -209.545 Base-Backbone interact. energy: 0.395 local terms energy: -222.549395 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -636.011899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.011899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.011899 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -171.753 Base-Backbone interact. energy: -1.068 local terms energy: -214.449307 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -560.545094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545094 (E_RNA) where: Base-Base interactions energy: -354.600 where: short stacking energy: -166.897 Base-Backbone interact. energy: -1.055 local terms energy: -204.889537 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -483.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.324010 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -123.647 Base-Backbone interact. energy: 1.932 local terms energy: -183.275957 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -29.275 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -259.498054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.498054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.498054 (E_RNA) where: Base-Base interactions energy: -109.436 where: short stacking energy: -64.835 Base-Backbone interact. energy: -0.265 local terms energy: -149.796860 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -12.651 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -389.175336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175336 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -106.440 Base-Backbone interact. energy: -1.375 local terms energy: -168.460519 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -215.772108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772108 (E_RNA) where: Base-Base interactions energy: -96.967 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.487 local terms energy: -118.318186 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -195.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.819618 (E_RNA) where: Base-Base interactions energy: -75.047 where: short stacking energy: -40.860 Base-Backbone interact. energy: 2.027 local terms energy: -122.799773 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: 8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -743.782836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.782836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.782836 (E_RNA) where: Base-Base interactions energy: -507.481 where: short stacking energy: -221.367 Base-Backbone interact. energy: -0.697 local terms energy: -235.604920 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -65.456 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -710.821953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.821953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.821953 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.846 local terms energy: -217.421654 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -657.352846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.352846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.352846 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.461 local terms energy: -210.526069 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -692.392654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.392654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.392654 (E_RNA) where: Base-Base interactions energy: -474.520 where: short stacking energy: -205.256 Base-Backbone interact. energy: 1.569 local terms energy: -219.441776 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -556.493827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493827 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.905 local terms energy: -193.524100 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -41.646 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -533.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943548 (E_RNA) where: Base-Base interactions energy: -340.637 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.303 local terms energy: -193.004111 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -389.544025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.544025 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.492 local terms energy: -183.276133 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -25.173 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -229.951479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.951479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.951479 (E_RNA) where: Base-Base interactions energy: -95.735 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.618 local terms energy: -133.598187 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -4.399 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -204.151086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.151086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.151086 (E_RNA) where: Base-Base interactions energy: -81.024 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.832 local terms energy: -122.294457 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: 10.289 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -187.729215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.729215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.729215 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -49.845 Base-Backbone interact. energy: 0.008 local terms energy: -132.727453 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: 9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -734.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.638978 (E_RNA) where: Base-Base interactions energy: -505.502 where: short stacking energy: -215.915 Base-Backbone interact. energy: -0.118 local terms energy: -229.018303 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -725.465854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.465854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.465854 (E_RNA) where: Base-Base interactions energy: -496.033 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.897 local terms energy: -228.536434 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -64.650 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -649.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.240369 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -172.232 Base-Backbone interact. energy: -1.022 local terms energy: -227.682102 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -669.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436472 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -196.704 Base-Backbone interact. energy: -1.001 local terms energy: -207.601079 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -550.007570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007570 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.381 local terms energy: -183.530225 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -33.909 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -529.719808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719808 (E_RNA) where: Base-Base interactions energy: -341.224 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.178 local terms energy: -188.317688 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -438.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670579 (E_RNA) where: Base-Base interactions energy: -266.189 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.611 local terms energy: -171.870639 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -234.311930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.311930 (E_RNA) where: Base-Base interactions energy: -104.455 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.128 local terms energy: -129.728761 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: 8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -205.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016781 (E_RNA) where: Base-Base interactions energy: -71.782 where: short stacking energy: -59.356 Base-Backbone interact. energy: -1.140 local terms energy: -132.094670 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 10.250 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -189.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.177481 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -45.464 Base-Backbone interact. energy: 0.782 local terms energy: -133.878855 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: 5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -721.635855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.635855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.635855 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -218.490 Base-Backbone interact. energy: -0.593 local terms energy: -233.791093 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -58.665 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -701.445320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.445320 (E_RNA) where: Base-Base interactions energy: -463.955 where: short stacking energy: -199.384 Base-Backbone interact. energy: 0.587 local terms energy: -238.077203 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -677.955710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.955710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.955710 (E_RNA) where: Base-Base interactions energy: -466.963 where: short stacking energy: -186.930 Base-Backbone interact. energy: -1.217 local terms energy: -209.776093 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -54.207 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -640.947195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.947195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.947195 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -176.713 Base-Backbone interact. energy: 1.036 local terms energy: -206.840592 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -551.645995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645995 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -153.562 Base-Backbone interact. energy: -1.143 local terms energy: -192.277758 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -34.283 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.190612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190612 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.284 local terms energy: -189.234109 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -21.846 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -428.884315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.884315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.884315 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -119.763 Base-Backbone interact. energy: -1.604 local terms energy: -166.439826 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -19.906 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -251.575040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.575040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.575040 (E_RNA) where: Base-Base interactions energy: -125.385 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.082 local terms energy: -126.107693 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: 8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -210.360879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.360879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.360879 (E_RNA) where: Base-Base interactions energy: -79.413 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.819 local terms energy: -130.128999 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: 10.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -183.171390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.171390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.171390 (E_RNA) where: Base-Base interactions energy: -45.904 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.248 local terms energy: -137.019557 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -714.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.497363 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -212.151 Base-Backbone interact. energy: -0.416 local terms energy: -238.858462 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -708.781611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.781611 (E_RNA) where: Base-Base interactions energy: -467.478 where: short stacking energy: -198.263 Base-Backbone interact. energy: -1.075 local terms energy: -240.228731 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.119 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -688.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.622698 (E_RNA) where: Base-Base interactions energy: -467.221 where: short stacking energy: -185.682 Base-Backbone interact. energy: -1.585 local terms energy: -219.815979 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -616.047629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.047629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047629 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.823 local terms energy: -205.337514 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -544.306471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306471 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -130.257 Base-Backbone interact. energy: 1.183 local terms energy: -193.070878 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -540.771282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771282 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.544 local terms energy: -194.024517 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -438.202791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.202791 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.406 local terms energy: -178.255030 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -272.220389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.220389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220389 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.544 local terms energy: -150.640000 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -4.521 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -196.787857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.787857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.787857 (E_RNA) where: Base-Base interactions energy: -68.519 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.594 local terms energy: -127.674716 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -193.903034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.903034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.903034 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.983 local terms energy: -127.052437 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -15.737 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -730.992878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.992878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.992878 (E_RNA) where: Base-Base interactions energy: -489.668 where: short stacking energy: -209.464 Base-Backbone interact. energy: -0.313 local terms energy: -241.011934 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -718.039832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.039832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.039832 (E_RNA) where: Base-Base interactions energy: -476.978 where: short stacking energy: -202.616 Base-Backbone interact. energy: -1.422 local terms energy: -239.640537 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -60.517 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: 272 Temperature: 1.000000 Total energy: -677.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.315747 (E_RNA) where: Base-Base interactions energy: -457.985 where: short stacking energy: -196.491 Base-Backbone interact. energy: 0.663 local terms energy: -219.993347 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -623.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.150779 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.741 local terms energy: -199.354043 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -561.662922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662922 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.343 local terms energy: -209.646525 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.875 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -535.297981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297981 (E_RNA) where: Base-Base interactions energy: -345.116 where: short stacking energy: -166.398 Base-Backbone interact. energy: -2.084 local terms energy: -188.098454 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -417.016695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016695 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.200 local terms energy: -151.738141 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -297.111768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.111768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.111768 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -72.016 Base-Backbone interact. energy: 2.010 local terms energy: -149.051268 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -208.727443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.727443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.727443 (E_RNA) where: Base-Base interactions energy: -83.290 where: short stacking energy: -46.227 Base-Backbone interact. energy: 1.814 local terms energy: -127.251368 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: 11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -198.602740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.602740 (E_RNA) where: Base-Base interactions energy: -63.849 where: short stacking energy: -56.869 Base-Backbone interact. energy: 1.026 local terms energy: -135.779594 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -748.759616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.759616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.759616 (E_RNA) where: Base-Base interactions energy: -502.430 where: short stacking energy: -215.213 Base-Backbone interact. energy: -0.548 local terms energy: -245.781115 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -62.057 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -717.823446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.823446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.823446 (E_RNA) where: Base-Base interactions energy: -487.371 where: short stacking energy: -201.423 Base-Backbone interact. energy: 0.774 local terms energy: -231.226655 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -716.860031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.860031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.860031 (E_RNA) where: Base-Base interactions energy: -480.146 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.714 local terms energy: -235.999515 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -32.838 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -594.297011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297011 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -166.165 Base-Backbone interact. energy: 1.528 local terms energy: -196.868340 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -567.758052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758052 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.975 local terms energy: -209.145012 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -552.931954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931954 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -163.314 Base-Backbone interact. energy: 1.821 local terms energy: -186.311815 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.751 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -435.359971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.359971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359971 (E_RNA) where: Base-Base interactions energy: -267.138 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.714 local terms energy: -167.507360 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -25.762 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -296.154672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.154672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.154672 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -70.156 Base-Backbone interact. energy: 2.884 local terms energy: -139.501319 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -219.833940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.833940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.833940 (E_RNA) where: Base-Base interactions energy: -74.976 where: short stacking energy: -63.039 Base-Backbone interact. energy: -1.281 local terms energy: -143.576631 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -0.696 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -188.183905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.183905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.183905 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -52.777 Base-Backbone interact. energy: 0.856 local terms energy: -130.729641 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -746.766432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.766432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.766432 (E_RNA) where: Base-Base interactions energy: -520.692 where: short stacking energy: -202.099 Base-Backbone interact. energy: 0.809 local terms energy: -226.883352 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -708.268999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.268999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.268999 (E_RNA) where: Base-Base interactions energy: -479.114 where: short stacking energy: -201.251 Base-Backbone interact. energy: -0.795 local terms energy: -228.360797 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -612.324770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324770 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.189 local terms energy: -226.118380 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -676.050930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.050930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.050930 (E_RNA) where: Base-Base interactions energy: -460.322 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.729 local terms energy: -214.999577 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -31.257 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -576.074921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074921 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -163.372 Base-Backbone interact. energy: 0.961 local terms energy: -200.381684 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -535.472790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472790 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -140.110 Base-Backbone interact. energy: 1.716 local terms energy: -179.355553 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -392.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332724 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -123.936 Base-Backbone interact. energy: 0.657 local terms energy: -164.498892 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -306.692114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.692114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.692114 (E_RNA) where: Base-Base interactions energy: -165.923 where: short stacking energy: -84.671 Base-Backbone interact. energy: 1.292 local terms energy: -142.061280 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -196.008041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.008041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.008041 (E_RNA) where: Base-Base interactions energy: -60.961 where: short stacking energy: -60.227 Base-Backbone interact. energy: 1.530 local terms energy: -136.577645 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -2.300 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -213.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.325533 (E_RNA) where: Base-Base interactions energy: -85.136 where: short stacking energy: -50.405 Base-Backbone interact. energy: 3.602 local terms energy: -131.791674 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: 5.458 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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -740.226582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.226582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.226582 (E_RNA) where: Base-Base interactions energy: -504.125 where: short stacking energy: -204.186 Base-Backbone interact. energy: 0.852 local terms energy: -236.952852 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -705.866463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.866463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.866463 (E_RNA) where: Base-Base interactions energy: -462.429 where: short stacking energy: -197.911 Base-Backbone interact. energy: -0.765 local terms energy: -242.672208 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -640.344415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.344415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.344415 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -190.897 Base-Backbone interact. energy: -1.916 local terms energy: -226.108775 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -666.277942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.277942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.277942 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -184.057 Base-Backbone interact. energy: -0.686 local terms energy: -223.250059 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -56.601 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -598.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673648 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -174.487 Base-Backbone interact. energy: -1.066 local terms energy: -207.491582 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -520.432768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.432768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432768 (E_RNA) where: Base-Base interactions energy: -339.199 where: short stacking energy: -135.311 Base-Backbone interact. energy: 2.899 local terms energy: -184.133355 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -36.561 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -383.321457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.321457 (E_RNA) where: Base-Base interactions energy: -241.594 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.865 local terms energy: -140.862494 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.785 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -228.237525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237525 (E_RNA) where: Base-Base interactions energy: -82.976 where: short stacking energy: -68.542 Base-Backbone interact. energy: -1.876 local terms energy: -143.385206 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -19.101 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -282.463312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463312 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -65.169 Base-Backbone interact. energy: 1.025 local terms energy: -138.920640 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -193.300613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.300613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.300613 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -62.539 Base-Backbone interact. energy: 2.877 local terms energy: -116.496450 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -736.557508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.557508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.557508 (E_RNA) where: Base-Base interactions energy: -505.392 where: short stacking energy: -208.220 Base-Backbone interact. energy: 0.539 local terms energy: -231.703861 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -706.656785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.656785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.656785 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -191.919 Base-Backbone interact. energy: 0.879 local terms energy: -223.197907 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -695.919657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.919657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.919657 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -204.008 Base-Backbone interact. energy: 1.577 local terms energy: -222.530904 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -34.309 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -632.218347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.218347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.218347 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -180.891 Base-Backbone interact. energy: 0.742 local terms energy: -219.196998 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -596.066796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066796 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.478 local terms energy: -199.206791 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -522.121639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121639 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -136.023 Base-Backbone interact. energy: -2.632 local terms energy: -182.610620 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -29.471 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: 276 Temperature: 1.200000 Total energy: -427.779803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.779803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.779803 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -134.382 Base-Backbone interact. energy: 1.085 local terms energy: -167.397428 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -24.931 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -219.716852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716852 (E_RNA) where: Base-Base interactions energy: -103.816 where: short stacking energy: -54.633 Base-Backbone interact. energy: 1.539 local terms energy: -117.440042 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -258.775891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.775891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.775891 (E_RNA) where: Base-Base interactions energy: -135.210 where: short stacking energy: -65.196 Base-Backbone interact. energy: -1.235 local terms energy: -122.331442 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -185.877121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.877121 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -38.959 Base-Backbone interact. energy: 1.923 local terms energy: -127.124321 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: 9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -726.724812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.724812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.724812 (E_RNA) where: Base-Base interactions energy: -480.907 where: short stacking energy: -203.739 Base-Backbone interact. energy: -1.054 local terms energy: -244.764401 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -62.236 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -715.314801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.314801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.314801 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -197.155 Base-Backbone interact. energy: -0.388 local terms energy: -238.071064 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -66.051 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -703.750527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.750527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.750527 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -210.224 Base-Backbone interact. energy: -0.701 local terms energy: -227.666584 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -618.599317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.599317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.599317 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -177.684 Base-Backbone interact. energy: 1.468 local terms energy: -215.143133 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.675567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675567 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -156.024 Base-Backbone interact. energy: -1.079 local terms energy: -207.081500 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -588.754577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754577 (E_RNA) where: Base-Base interactions energy: -375.165 where: short stacking energy: -156.363 Base-Backbone interact. energy: -1.734 local terms energy: -211.855522 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -415.737959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.737959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.737959 (E_RNA) where: Base-Base interactions energy: -253.444 where: short stacking energy: -127.017 Base-Backbone interact. energy: -2.208 local terms energy: -160.086735 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -271.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877119 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.460 local terms energy: -141.191123 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -11.443 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -252.086842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.086842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.086842 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -80.364 Base-Backbone interact. energy: -1.399 local terms energy: -138.645539 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -186.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.999914 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.849 local terms energy: -120.645802 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: 5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -742.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.196857 (E_RNA) where: Base-Base interactions energy: -515.619 where: short stacking energy: -206.300 Base-Backbone interact. energy: -0.705 local terms energy: -225.872335 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -692.907546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.907546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.907546 (E_RNA) where: Base-Base interactions energy: -471.579 where: short stacking energy: -191.965 Base-Backbone interact. energy: 0.072 local terms energy: -221.400239 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -691.029780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.029780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.029780 (E_RNA) where: Base-Base interactions energy: -462.566 where: short stacking energy: -187.515 Base-Backbone interact. energy: -0.723 local terms energy: -227.740617 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -627.323218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.323218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.323218 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -178.744 Base-Backbone interact. energy: 0.969 local terms energy: -204.950027 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -603.811114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811114 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.320 local terms energy: -205.310593 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -578.116194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116194 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -142.688 Base-Backbone interact. energy: 0.375 local terms energy: -202.905515 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -31.592 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -401.913248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.913248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.913248 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.976 local terms energy: -169.060298 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -209.682720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.682720 (E_RNA) where: Base-Base interactions energy: -81.378 where: short stacking energy: -63.631 Base-Backbone interact. energy: -1.329 local terms energy: -126.976000 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: 1.966 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -246.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.496081 (E_RNA) where: Base-Base interactions energy: -102.813 where: short stacking energy: -61.161 Base-Backbone interact. energy: 3.822 local terms energy: -147.505084 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -27.615 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -229.213231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213231 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -57.192 Base-Backbone interact. energy: -1.498 local terms energy: -135.437765 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 5.739 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: 279 Temperature: 0.900000 Total energy: -735.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.863377 (E_RNA) where: Base-Base interactions energy: -515.969 where: short stacking energy: -208.129 Base-Backbone interact. energy: -0.625 local terms energy: -219.269110 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -703.407421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.407421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.407421 (E_RNA) where: Base-Base interactions energy: -473.564 where: short stacking energy: -193.680 Base-Backbone interact. energy: -0.639 local terms energy: -229.204486 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -59.704 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -683.576007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.576007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.576007 (E_RNA) where: Base-Base interactions energy: -454.034 where: short stacking energy: -208.755 Base-Backbone interact. energy: -2.038 local terms energy: -227.503469 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -60.693 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -618.870238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.870238 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.094 local terms energy: -222.668119 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -57.505 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: 279 Temperature: 1.100000 Total energy: -577.576256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576256 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.186 local terms energy: -183.614719 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -572.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557353 (E_RNA) where: Base-Base interactions energy: -375.165 where: short stacking energy: -152.519 Base-Backbone interact. energy: -1.857 local terms energy: -195.534908 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -444.681005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.681005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.681005 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -122.914 Base-Backbone interact. energy: 0.595 local terms energy: -177.725034 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -26.305 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -252.045699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.045699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.045699 (E_RNA) where: Base-Base interactions energy: -92.194 where: short stacking energy: -50.533 Base-Backbone interact. energy: -1.136 local terms energy: -158.715652 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -29.449 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -225.943505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.943505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.943505 (E_RNA) where: Base-Base interactions energy: -93.627 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.556 local terms energy: -131.760200 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -199.399794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.399794 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.115 local terms energy: -123.032531 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: 6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -724.805454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.805454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.805454 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -200.040 Base-Backbone interact. energy: -1.805 local terms energy: -246.857477 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -57.761 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -706.429252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.429252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.429252 (E_RNA) where: Base-Base interactions energy: -471.919 where: short stacking energy: -204.556 Base-Backbone interact. energy: -1.223 local terms energy: -233.287765 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -60.760 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -645.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.331619 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -203.813 Base-Backbone interact. energy: -0.640 local terms energy: -219.090968 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -646.336940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.336940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.336940 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -184.236 Base-Backbone interact. energy: 0.240 local terms energy: -210.440714 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -552.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993483 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -153.786 Base-Backbone interact. energy: -1.320 local terms energy: -199.285891 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -537.969411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.969411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.969411 (E_RNA) where: Base-Base interactions energy: -343.059 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.734 local terms energy: -194.176320 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -431.063698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.063698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.063698 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.441 local terms energy: -174.701083 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -253.688798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.688798 (E_RNA) where: Base-Base interactions energy: -107.335 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.689 local terms energy: -145.665149 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -192.749546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749546 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -46.547 Base-Backbone interact. energy: -1.610 local terms energy: -120.808861 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: 6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -191.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.701856 (E_RNA) where: Base-Base interactions energy: -72.191 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.162 local terms energy: -119.348466 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: 5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -723.393642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.393642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393642 (E_RNA) where: Base-Base interactions energy: -494.572 where: short stacking energy: -207.732 Base-Backbone interact. energy: -1.002 local terms energy: -227.819425 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -63.762 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -705.313608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.313608 (E_RNA) where: Base-Base interactions energy: -473.076 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.724 local terms energy: -231.513529 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -61.173 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -656.017676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.017676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.017676 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -173.631 Base-Backbone interact. energy: -1.428 local terms energy: -224.700381 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -49.346 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.350896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350896 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.067 local terms energy: -193.871145 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -23.326 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -657.993913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.993913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.993913 (E_RNA) where: Base-Base interactions energy: -447.735 where: short stacking energy: -175.026 Base-Backbone interact. energy: 0.501 local terms energy: -210.760358 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -538.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332746 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -136.983 Base-Backbone interact. energy: -1.653 local terms energy: -192.442775 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -426.642211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.642211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.642211 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.495 local terms energy: -174.367715 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -17.726 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -206.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.954128 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -59.472 Base-Backbone interact. energy: 0.327 local terms energy: -141.519168 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -206.812256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.812256 (E_RNA) where: Base-Base interactions energy: -75.603 where: short stacking energy: -53.205 Base-Backbone interact. energy: 0.861 local terms energy: -132.070206 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -5.588 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -206.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.004460 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -42.593 Base-Backbone interact. energy: -2.706 local terms energy: -138.199055 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: 10.158 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -719.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.928222 (E_RNA) where: Base-Base interactions energy: -469.973 where: short stacking energy: -197.507 Base-Backbone interact. energy: -1.840 local terms energy: -248.114870 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -63.502 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -687.758736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.758736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.758736 (E_RNA) where: Base-Base interactions energy: -470.933 where: short stacking energy: -188.569 Base-Backbone interact. energy: 0.246 local terms energy: -217.072552 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -646.574275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.574275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.574275 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.775 local terms energy: -222.499739 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.560694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560694 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -176.401 Base-Backbone interact. energy: 1.658 local terms energy: -211.010273 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -639.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.665855 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -177.073 Base-Backbone interact. energy: -1.396 local terms energy: -193.562380 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -483.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855153 (E_RNA) where: Base-Base interactions energy: -298.276 where: short stacking energy: -134.562 Base-Backbone interact. energy: -1.229 local terms energy: -184.349631 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -449.754944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.754944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.754944 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -138.799 Base-Backbone interact. energy: 0.977 local terms energy: -163.552531 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -218.058417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.058417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.058417 (E_RNA) where: Base-Base interactions energy: -64.316 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.821 local terms energy: -152.920566 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -238.762863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.762863 (E_RNA) where: Base-Base interactions energy: -118.914 where: short stacking energy: -65.928 Base-Backbone interact. energy: 0.179 local terms energy: -120.027540 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -208.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.672183 (E_RNA) where: Base-Base interactions energy: -65.881 where: short stacking energy: -57.691 Base-Backbone interact. energy: -0.597 local terms energy: -142.195151 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -709.671160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.671160 (E_RNA) where: Base-Base interactions energy: -468.546 where: short stacking energy: -196.638 Base-Backbone interact. energy: 0.461 local terms energy: -241.586120 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -64.395 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -706.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.663206 (E_RNA) where: Base-Base interactions energy: -475.491 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.467 local terms energy: -230.705115 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -635.527084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.527084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.527084 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -179.942 Base-Backbone interact. energy: 2.222 local terms energy: -213.930161 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -640.922009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.922009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.922009 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -176.830 Base-Backbone interact. energy: 2.109 local terms energy: -210.133221 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -55.867 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528659 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -182.208 Base-Backbone interact. energy: -0.447 local terms energy: -208.379155 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -463.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.784956 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -119.658 Base-Backbone interact. energy: -2.429 local terms energy: -166.307462 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -23.459 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -445.709576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.709576 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -119.391 Base-Backbone interact. energy: 1.399 local terms energy: -185.628883 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -26.934 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: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -238.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.956871 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -70.075 Base-Backbone interact. energy: -1.537 local terms energy: -135.091239 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -214.109439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.109439 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.336 local terms energy: -131.594424 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -29.348 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -195.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.842944 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.532 local terms energy: -134.818230 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -26.834 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -715.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.741502 (E_RNA) where: Base-Base interactions energy: -489.321 where: short stacking energy: -195.480 Base-Backbone interact. energy: -1.110 local terms energy: -225.310852 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -59.210 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -685.289086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.289086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.289086 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -187.412 Base-Backbone interact. energy: -1.427 local terms energy: -211.266362 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -53.273 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -677.434165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.434165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.434165 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.137 local terms energy: -228.885746 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -607.262282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262282 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.093 local terms energy: -209.732309 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -567.822620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822620 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.131 local terms energy: -206.127687 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -479.708047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.708047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708047 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -132.127 Base-Backbone interact. energy: -1.261 local terms energy: -165.226899 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -24.057 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -454.676201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.676201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.676201 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.565 local terms energy: -187.996388 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -29.181 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -226.260631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.260631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.260631 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -69.531 Base-Backbone interact. energy: -2.022 local terms energy: -145.681072 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -205.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.904336 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -58.636 Base-Backbone interact. energy: 0.091 local terms energy: -144.757521 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -196.754587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.754587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.754587 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -45.406 Base-Backbone interact. energy: 1.421 local terms energy: -142.747804 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -4.478 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -716.811757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.811757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.811757 (E_RNA) where: Base-Base interactions energy: -492.992 where: short stacking energy: -200.396 Base-Backbone interact. energy: -0.613 local terms energy: -223.207009 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -53.147 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -703.158153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.158153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.158153 (E_RNA) where: Base-Base interactions energy: -470.013 where: short stacking energy: -196.131 Base-Backbone interact. energy: -0.293 local terms energy: -232.851674 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -682.983309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.983309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.983309 (E_RNA) where: Base-Base interactions energy: -473.464 where: short stacking energy: -190.386 Base-Backbone interact. energy: -1.386 local terms energy: -208.133446 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -607.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348998 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -188.009 Base-Backbone interact. energy: 1.309 local terms energy: -197.916772 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -44.955 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -594.924351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924351 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -156.150 Base-Backbone interact. energy: -1.112 local terms energy: -206.361795 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -39.633 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -434.870368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.870368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.870368 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -109.390 Base-Backbone interact. energy: -1.055 local terms energy: -182.079416 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -22.226 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: 285 Temperature: 1.200000 Total energy: -401.156655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.156655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.156655 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -104.306 Base-Backbone interact. energy: -1.785 local terms energy: -160.684742 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -219.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.487244 (E_RNA) where: Base-Base interactions energy: -90.324 where: short stacking energy: -68.755 Base-Backbone interact. energy: 1.262 local terms energy: -130.425252 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: 0.844 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -228.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.381226 (E_RNA) where: Base-Base interactions energy: -94.149 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.867 local terms energy: -133.366003 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -183.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.582967 (E_RNA) where: Base-Base interactions energy: -77.174 where: short stacking energy: -49.045 Base-Backbone interact. energy: 0.374 local terms energy: -106.782640 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 10.844 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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -722.112461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.112461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.112461 (E_RNA) where: Base-Base interactions energy: -484.771 where: short stacking energy: -189.655 Base-Backbone interact. energy: -1.260 local terms energy: -236.081546 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -60.884 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -699.795455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.795455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.795455 (E_RNA) where: Base-Base interactions energy: -473.338 where: short stacking energy: -188.133 Base-Backbone interact. energy: -0.778 local terms energy: -225.679458 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -677.617573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.617573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.617573 (E_RNA) where: Base-Base interactions energy: -459.018 where: short stacking energy: -181.007 Base-Backbone interact. energy: -1.435 local terms energy: -217.165021 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -52.046 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979689 (E_RNA) where: Base-Base interactions energy: -361.926 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.062 local terms energy: -224.991464 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -39.419 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -557.630344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630344 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.266 local terms energy: -209.754427 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -437.124508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.124508 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -124.601 Base-Backbone interact. energy: -0.614 local terms energy: -158.159958 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -425.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.196075 (E_RNA) where: Base-Base interactions energy: -286.701 where: short stacking energy: -122.289 Base-Backbone interact. energy: 2.683 local terms energy: -141.177532 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -261.533035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.533035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.533035 (E_RNA) where: Base-Base interactions energy: -113.318 where: short stacking energy: -76.085 Base-Backbone interact. energy: 1.457 local terms energy: -149.672056 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -219.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276549 (E_RNA) where: Base-Base interactions energy: -79.983 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.717 local terms energy: -138.576294 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -188.241161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.241161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.241161 (E_RNA) where: Base-Base interactions energy: -75.398 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.126 local terms energy: -112.716661 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -729.358113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.358113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.358113 (E_RNA) where: Base-Base interactions energy: -491.154 where: short stacking energy: -204.912 Base-Backbone interact. energy: -0.872 local terms energy: -237.331655 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -699.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.141101 (E_RNA) where: Base-Base interactions energy: -474.587 where: short stacking energy: -188.351 Base-Backbone interact. energy: -0.252 local terms energy: -224.302144 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -662.488769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.488769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.488769 (E_RNA) where: Base-Base interactions energy: -450.163 where: short stacking energy: -181.306 Base-Backbone interact. energy: -0.943 local terms energy: -211.382808 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -582.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229348 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -164.621 Base-Backbone interact. energy: 0.135 local terms energy: -207.451946 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -45.291 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -569.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906576 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -155.418 Base-Backbone interact. energy: 0.109 local terms energy: -196.393505 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -39.823 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -435.246039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.246039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.246039 (E_RNA) where: Base-Base interactions energy: -270.309 where: short stacking energy: -126.546 Base-Backbone interact. energy: 0.454 local terms energy: -165.391610 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -24.067 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -368.924152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.924152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924152 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.209 local terms energy: -159.892791 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -23.484 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -247.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196872 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -65.414 Base-Backbone interact. energy: -1.575 local terms energy: -149.087249 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -222.681856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681856 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.388 local terms energy: -125.704380 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: 1.831 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -221.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478205 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -44.869 Base-Backbone interact. energy: -1.379 local terms energy: -157.505408 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -713.482698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.482698 (E_RNA) where: Base-Base interactions energy: -480.950 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.116 local terms energy: -232.416381 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -702.115103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115103 (E_RNA) where: Base-Base interactions energy: -469.519 where: short stacking energy: -200.636 Base-Backbone interact. energy: 0.251 local terms energy: -232.847436 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -662.953725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.953725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.953725 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -174.710 Base-Backbone interact. energy: -1.864 local terms energy: -230.045696 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -50.943 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -593.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064938 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.481 local terms energy: -213.000888 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -54.000 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -563.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990201 (E_RNA) where: Base-Base interactions energy: -352.904 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.607 local terms energy: -210.479301 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -412.773940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.773940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.773940 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -113.879 Base-Backbone interact. energy: -1.203 local terms energy: -153.225140 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -407.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.854519 (E_RNA) where: Base-Base interactions energy: -255.579 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.042 local terms energy: -152.232667 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -210.121773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.121773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.121773 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.524 local terms energy: -141.075972 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -212.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.894488 (E_RNA) where: Base-Base interactions energy: -82.916 where: short stacking energy: -64.169 Base-Backbone interact. energy: -1.110 local terms energy: -128.868810 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: 9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -211.490140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490140 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -50.340 Base-Backbone interact. energy: 1.770 local terms energy: -149.256623 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -705.909338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.909338 (E_RNA) where: Base-Base interactions energy: -487.027 where: short stacking energy: -199.370 Base-Backbone interact. energy: 1.527 local terms energy: -220.408703 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -704.336543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.336543 (E_RNA) where: Base-Base interactions energy: -476.144 where: short stacking energy: -194.074 Base-Backbone interact. energy: -1.080 local terms energy: -227.112586 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -662.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.817030 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -184.562 Base-Backbone interact. energy: -1.801 local terms energy: -225.193580 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -611.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382969 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.587 local terms energy: -207.711201 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -565.293527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293527 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.990 local terms energy: -179.697326 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -41.506 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -444.666099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.666099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.666099 (E_RNA) where: Base-Base interactions energy: -274.930 where: short stacking energy: -112.904 Base-Backbone interact. energy: -2.042 local terms energy: -167.694888 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -401.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431888 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.285 local terms energy: -149.610498 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -224.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.358184 (E_RNA) where: Base-Base interactions energy: -104.704 where: short stacking energy: -61.565 Base-Backbone interact. energy: 0.486 local terms energy: -120.140279 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.965 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -206.683145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.683145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.683145 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.348 local terms energy: -144.979250 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -192.651638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.651638 (E_RNA) where: Base-Base interactions energy: -73.680 where: short stacking energy: -60.873 Base-Backbone interact. energy: -0.733 local terms energy: -118.238531 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -725.478338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.478338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.478338 (E_RNA) where: Base-Base interactions energy: -488.763 where: short stacking energy: -203.199 Base-Backbone interact. energy: -1.226 local terms energy: -235.489311 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -54.177 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -693.822894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.822894 (E_RNA) where: Base-Base interactions energy: -476.145 where: short stacking energy: -202.008 Base-Backbone interact. energy: -0.260 local terms energy: -217.417891 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -657.820970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.820970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820970 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.655 local terms energy: -218.410691 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -597.229660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229660 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -182.505 Base-Backbone interact. energy: -0.841 local terms energy: -201.976034 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -562.818969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818969 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.348 local terms energy: -204.918768 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -44.535 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: 290 Temperature: 1.150000 Total energy: -499.240951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240951 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -140.419 Base-Backbone interact. energy: 0.078 local terms energy: -192.487943 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -410.653023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.653023 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -122.476 Base-Backbone interact. energy: 1.837 local terms energy: -160.990410 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.081 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -219.109329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.109329 (E_RNA) where: Base-Base interactions energy: -73.538 where: short stacking energy: -43.575 Base-Backbone interact. energy: 2.401 local terms energy: -147.972961 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -230.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381610 (E_RNA) where: Base-Base interactions energy: -99.571 where: short stacking energy: -74.897 Base-Backbone interact. energy: -0.161 local terms energy: -130.649437 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -222.937509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.937509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937509 (E_RNA) where: Base-Base interactions energy: -87.679 where: short stacking energy: -83.203 Base-Backbone interact. energy: 1.424 local terms energy: -136.683109 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -11.169 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -729.146972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.146972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.146972 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -204.524 Base-Backbone interact. energy: -0.004 local terms energy: -225.865899 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -60.853 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -713.690393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.690393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.690393 (E_RNA) where: Base-Base interactions energy: -477.153 where: short stacking energy: -191.779 Base-Backbone interact. energy: -0.537 local terms energy: -236.000024 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -677.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.523853 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -190.494 Base-Backbone interact. energy: 1.814 local terms energy: -244.024020 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -608.220468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220468 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.440 local terms energy: -208.976301 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.134592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134592 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.666 local terms energy: -180.907743 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -497.796942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.796942 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.719 local terms energy: -179.114258 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -33.672 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -392.604223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604223 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -102.262 Base-Backbone interact. energy: 2.321 local terms energy: -164.549484 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -16.400 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -218.190416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.190416 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.626 local terms energy: -138.815373 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.210 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -217.296479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.296479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.296479 (E_RNA) where: Base-Base interactions energy: -84.191 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.928 local terms energy: -132.177528 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -189.020251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.020251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.020251 (E_RNA) where: Base-Base interactions energy: -74.592 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.596 local terms energy: -113.831620 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -738.808219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.808219 (E_RNA) where: Base-Base interactions energy: -499.037 where: short stacking energy: -209.167 Base-Backbone interact. energy: -0.068 local terms energy: -239.703181 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -63.448 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -717.498482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.498482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.498482 (E_RNA) where: Base-Base interactions energy: -482.416 where: short stacking energy: -189.635 Base-Backbone interact. energy: -0.946 local terms energy: -234.137339 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -57.746 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -672.056405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.056405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.056405 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -182.619 Base-Backbone interact. energy: 1.965 local terms energy: -230.797870 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -57.038 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -601.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210001 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.246 local terms energy: -225.158693 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -550.613215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613215 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.739 local terms energy: -193.027880 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -520.402283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.402283 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -152.583 Base-Backbone interact. energy: -1.081 local terms energy: -192.973561 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -388.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.104427 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -106.267 Base-Backbone interact. energy: 2.238 local terms energy: -149.825564 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -221.359131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.359131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.359131 (E_RNA) where: Base-Base interactions energy: -84.240 where: short stacking energy: -70.395 Base-Backbone interact. energy: -0.857 local terms energy: -136.261434 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -211.198574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.198574 (E_RNA) where: Base-Base interactions energy: -83.870 where: short stacking energy: -64.546 Base-Backbone interact. energy: 0.376 local terms energy: -127.704058 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -201.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.042750 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -41.476 Base-Backbone interact. energy: -1.885 local terms energy: -129.290192 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: 10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -718.206558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.206558 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -207.659 Base-Backbone interact. energy: -1.422 local terms energy: -237.297226 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -57.806 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -702.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.580068 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -188.014 Base-Backbone interact. energy: -0.684 local terms energy: -225.511611 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -658.624571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.624571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.624571 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -192.360 Base-Backbone interact. energy: 0.475 local terms energy: -216.059640 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -53.670 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -582.362475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362475 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.063 local terms energy: -203.273934 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -602.223503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223503 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -181.365 Base-Backbone interact. energy: -0.466 local terms energy: -200.941636 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -505.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.635010 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.623 local terms energy: -183.413608 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -378.867177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.867177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867177 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -110.641 Base-Backbone interact. energy: -1.314 local terms energy: -147.620590 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -274.976947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.976947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.976947 (E_RNA) where: Base-Base interactions energy: -137.731 where: short stacking energy: -81.756 Base-Backbone interact. energy: -1.147 local terms energy: -136.098599 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -211.075283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075283 (E_RNA) where: Base-Base interactions energy: -77.826 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.414 local terms energy: -132.834969 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -6.538 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -227.056427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.056427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056427 (E_RNA) where: Base-Base interactions energy: -90.308 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.938 local terms energy: -135.810355 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -723.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.016771 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -201.563 Base-Backbone interact. energy: -0.669 local terms energy: -231.853647 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -694.426710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.426710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.426710 (E_RNA) where: Base-Base interactions energy: -477.728 where: short stacking energy: -193.995 Base-Backbone interact. energy: -0.481 local terms energy: -216.217509 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -62.774 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -646.942133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.942133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.942133 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -193.818 Base-Backbone interact. energy: -0.625 local terms energy: -211.580064 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -568.013109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013109 (E_RNA) where: Base-Base interactions energy: -363.072 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.196 local terms energy: -204.745442 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -43.226 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.982704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982704 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.554 local terms energy: -192.669101 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -466.560138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560138 (E_RNA) where: Base-Base interactions energy: -303.879 where: short stacking energy: -135.595 Base-Backbone interact. energy: -1.551 local terms energy: -161.130551 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -24.314 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -407.143735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143735 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.688 local terms energy: -153.460858 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -298.893117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.893117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.893117 (E_RNA) where: Base-Base interactions energy: -141.833 where: short stacking energy: -88.382 Base-Backbone interact. energy: -1.203 local terms energy: -155.857301 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -258.185066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185066 (E_RNA) where: Base-Base interactions energy: -126.277 where: short stacking energy: -68.925 Base-Backbone interact. energy: 0.995 local terms energy: -132.903208 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -186.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.628473 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.153 local terms energy: -114.383027 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: 6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -716.017313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.017313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.017313 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -186.389 Base-Backbone interact. energy: -2.634 local terms energy: -240.885059 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -700.866146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.866146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.866146 (E_RNA) where: Base-Base interactions energy: -472.174 where: short stacking energy: -195.873 Base-Backbone interact. energy: -1.120 local terms energy: -227.572266 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -661.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.622599 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -207.265 Base-Backbone interact. energy: 1.897 local terms energy: -219.040555 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -57.383 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -568.498142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498142 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -158.390 Base-Backbone interact. energy: 2.953 local terms energy: -189.739588 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -29.629 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -536.176661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176661 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -151.923 Base-Backbone interact. energy: 1.095 local terms energy: -185.706498 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -483.609122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609122 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.244 local terms energy: -190.836493 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -381.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.876922 (E_RNA) where: Base-Base interactions energy: -214.952 where: short stacking energy: -100.897 Base-Backbone interact. energy: -1.824 local terms energy: -165.101384 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -298.287115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.287115 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -79.963 Base-Backbone interact. energy: -1.344 local terms energy: -156.065512 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -19.228 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -259.357952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.357952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.357952 (E_RNA) where: Base-Base interactions energy: -120.639 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.419 local terms energy: -138.300080 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -11.749 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -195.999643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.999643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.999643 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -41.813 Base-Backbone interact. energy: 1.101 local terms energy: -134.959236 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: 8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -726.577454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.577454 (E_RNA) where: Base-Base interactions energy: -486.504 where: short stacking energy: -201.920 Base-Backbone interact. energy: -1.702 local terms energy: -238.371736 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -697.021261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.021261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.021261 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -212.003 Base-Backbone interact. energy: -0.110 local terms energy: -218.684981 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -60.486 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -649.574419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.574419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.574419 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.629 local terms energy: -220.413514 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -56.999 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: 296 Temperature: 1.050000 Total energy: -576.102096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102096 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -168.287 Base-Backbone interact. energy: 0.104 local terms energy: -199.845747 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -43.020 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -575.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773187 (E_RNA) where: Base-Base interactions energy: -373.680 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.178 local terms energy: -201.915247 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -42.626 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: 296 Temperature: 1.150000 Total energy: -474.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344157 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -138.716 Base-Backbone interact. energy: -2.552 local terms energy: -188.109443 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -402.512887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.512887 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.256 local terms energy: -166.642684 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -255.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.037587 (E_RNA) where: Base-Base interactions energy: -124.877 where: short stacking energy: -78.410 Base-Backbone interact. energy: -1.129 local terms energy: -129.031869 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.302 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -255.161224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.161224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.161224 (E_RNA) where: Base-Base interactions energy: -132.264 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.934 local terms energy: -121.963099 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -186.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.701367 (E_RNA) where: Base-Base interactions energy: -61.529 where: short stacking energy: -57.460 Base-Backbone interact. energy: -1.100 local terms energy: -124.072644 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -726.362530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.362530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.362530 (E_RNA) where: Base-Base interactions energy: -476.597 where: short stacking energy: -196.910 Base-Backbone interact. energy: 0.092 local terms energy: -249.857532 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -712.472606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.472606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.472606 (E_RNA) where: Base-Base interactions energy: -485.903 where: short stacking energy: -202.772 Base-Backbone interact. energy: -0.432 local terms energy: -226.137553 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -664.729671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.729671 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -195.738 Base-Backbone interact. energy: 2.796 local terms energy: -229.240465 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.362534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362534 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.412 local terms energy: -191.312088 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -52.403 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: 297 Temperature: 1.100000 Total energy: -575.043303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043303 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.489 local terms energy: -192.339050 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -47.837 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -456.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.832156 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -138.103 Base-Backbone interact. energy: -2.168 local terms energy: -169.674850 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -398.158581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.158581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.158581 (E_RNA) where: Base-Base interactions energy: -241.304 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.046 local terms energy: -156.808702 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -290.040908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.040908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.040908 (E_RNA) where: Base-Base interactions energy: -143.725 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.189 local terms energy: -146.127814 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -217.801930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.801930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.801930 (E_RNA) where: Base-Base interactions energy: -91.488 where: short stacking energy: -59.711 Base-Backbone interact. energy: 3.921 local terms energy: -130.235309 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: 2.804 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -218.260255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.260255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.260255 (E_RNA) where: Base-Base interactions energy: -71.993 where: short stacking energy: -53.844 Base-Backbone interact. energy: 0.823 local terms energy: -147.089432 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -712.281398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.281398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.281398 (E_RNA) where: Base-Base interactions energy: -476.817 where: short stacking energy: -201.892 Base-Backbone interact. energy: -0.448 local terms energy: -235.016974 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -719.163246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.163246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.163246 (E_RNA) where: Base-Base interactions energy: -497.081 where: short stacking energy: -206.283 Base-Backbone interact. energy: -0.812 local terms energy: -221.270365 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -60.137 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -673.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.165041 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -193.859 Base-Backbone interact. energy: -1.110 local terms energy: -224.975515 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -55.850 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813333 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -160.047 Base-Backbone interact. energy: 2.211 local terms energy: -192.916132 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -42.859 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: 298 Temperature: 1.100000 Total energy: -569.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548586 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -160.019 Base-Backbone interact. energy: -1.424 local terms energy: -189.650411 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -446.433545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.433545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.433545 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.532 local terms energy: -159.909976 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -438.704507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704507 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -131.253 Base-Backbone interact. energy: 1.647 local terms energy: -177.306933 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -321.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.567452 (E_RNA) where: Base-Base interactions energy: -162.416 where: short stacking energy: -116.483 Base-Backbone interact. energy: 1.166 local terms energy: -160.317759 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -13.876 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -211.315385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.315385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.315385 (E_RNA) where: Base-Base interactions energy: -79.040 where: short stacking energy: -56.379 Base-Backbone interact. energy: 0.833 local terms energy: -133.108042 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -195.361661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361661 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -56.232 Base-Backbone interact. energy: 0.710 local terms energy: -129.900900 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.295 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -717.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.916097 (E_RNA) where: Base-Base interactions energy: -501.429 where: short stacking energy: -201.117 Base-Backbone interact. energy: 0.231 local terms energy: -216.718273 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -731.875348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.875348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.875348 (E_RNA) where: Base-Base interactions energy: -500.042 where: short stacking energy: -207.440 Base-Backbone interact. energy: -1.685 local terms energy: -230.148894 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -650.323342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.323342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.323342 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -187.985 Base-Backbone interact. energy: -1.080 local terms energy: -213.999752 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -604.668734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668734 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -194.249 Base-Backbone interact. energy: 0.026 local terms energy: -193.436423 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -524.381723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.381723 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -141.014 Base-Backbone interact. energy: 1.525 local terms energy: -183.877150 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -31.532 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -460.762953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762953 (E_RNA) where: Base-Base interactions energy: -289.813 where: short stacking energy: -125.173 Base-Backbone interact. energy: 0.824 local terms energy: -171.773832 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -408.512098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.512098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.512098 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -110.616 Base-Backbone interact. energy: -1.357 local terms energy: -138.701931 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -323.651447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.651447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.651447 (E_RNA) where: Base-Base interactions energy: -181.359 where: short stacking energy: -89.358 Base-Backbone interact. energy: 0.012 local terms energy: -142.304491 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -211.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000178 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.281 local terms energy: -135.441134 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -193.852497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852497 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -62.324 Base-Backbone interact. energy: 0.120 local terms energy: -121.675528 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -736.548065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.548065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.548065 (E_RNA) where: Base-Base interactions energy: -514.656 where: short stacking energy: -198.579 Base-Backbone interact. energy: -0.707 local terms energy: -221.185769 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -703.197261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.197261 (E_RNA) where: Base-Base interactions energy: -458.435 where: short stacking energy: -193.313 Base-Backbone interact. energy: -0.839 local terms energy: -243.923872 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -34.324 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706635 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.544 local terms energy: -199.713958 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -631.763491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.763491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.763491 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -162.966 Base-Backbone interact. energy: -2.392 local terms energy: -213.781670 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -46.654 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -545.061655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061655 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.126 local terms energy: -183.629080 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -458.199396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.199396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.199396 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.614 local terms energy: -192.321444 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -419.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.254484 (E_RNA) where: Base-Base interactions energy: -247.331 where: short stacking energy: -107.769 Base-Backbone interact. energy: 0.105 local terms energy: -172.028711 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -323.163186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.163186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.163186 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -86.675 Base-Backbone interact. energy: 0.127 local terms energy: -154.712352 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -202.663390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.663390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.663390 (E_RNA) where: Base-Base interactions energy: -65.901 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.831 local terms energy: -135.930508 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -204.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919939 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -42.540 Base-Backbone interact. energy: -1.595 local terms energy: -135.548850 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: 14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -728.081842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.081842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.081842 (E_RNA) where: Base-Base interactions energy: -494.058 where: short stacking energy: -194.643 Base-Backbone interact. energy: -2.063 local terms energy: -231.961145 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -700.090098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.090098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.090098 (E_RNA) where: Base-Base interactions energy: -467.722 where: short stacking energy: -189.593 Base-Backbone interact. energy: -0.245 local terms energy: -232.123080 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -615.949478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.949478 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -186.701 Base-Backbone interact. energy: -0.532 local terms energy: -213.283059 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -625.038907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.038907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.038907 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -173.584 Base-Backbone interact. energy: -1.750 local terms energy: -209.032423 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -525.038844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038844 (E_RNA) where: Base-Base interactions energy: -346.090 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.589 local terms energy: -178.359705 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -468.982729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.982729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.982729 (E_RNA) where: Base-Base interactions energy: -279.043 where: short stacking energy: -134.901 Base-Backbone interact. energy: -1.474 local terms energy: -188.465969 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -427.478497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.478497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478497 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -109.481 Base-Backbone interact. energy: 0.036 local terms energy: -163.842134 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -25.730 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -345.665108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.665108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.665108 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.601 local terms energy: -162.582390 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -217.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665964 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -72.085 Base-Backbone interact. energy: 2.789 local terms energy: -140.014927 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -198.741337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.741337 (E_RNA) where: Base-Base interactions energy: -86.384 where: short stacking energy: -55.718 Base-Backbone interact. energy: 3.911 local terms energy: -116.268590 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: 10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -738.364390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.364390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.364390 (E_RNA) where: Base-Base interactions energy: -506.906 where: short stacking energy: -220.545 Base-Backbone interact. energy: 1.850 local terms energy: -233.308182 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -62.535 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -686.333889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.333889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.333889 (E_RNA) where: Base-Base interactions energy: -475.032 where: short stacking energy: -184.284 Base-Backbone interact. energy: -1.195 local terms energy: -210.107412 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -25.811 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -664.201512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.201512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.201512 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -196.002 Base-Backbone interact. energy: -0.743 local terms energy: -220.304369 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.550885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.550885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550885 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -180.306 Base-Backbone interact. energy: 0.521 local terms energy: -216.261460 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -547.916282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916282 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.540 local terms energy: -180.452112 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -36.283 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -483.027938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027938 (E_RNA) where: Base-Base interactions energy: -281.656 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.873 local terms energy: -200.499048 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -421.549212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.549212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.549212 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.223 local terms energy: -145.247076 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -15.849 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -355.103434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.103434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103434 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.311 local terms energy: -148.189131 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -23.772 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -225.429932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.429932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.429932 (E_RNA) where: Base-Base interactions energy: -92.206 where: short stacking energy: -66.909 Base-Backbone interact. energy: 2.325 local terms energy: -135.548952 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -3.084 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -194.968472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.968472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.968472 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.192 local terms energy: -123.142988 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.443 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -719.979289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.979289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.979289 (E_RNA) where: Base-Base interactions energy: -474.631 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.110 local terms energy: -245.238700 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -65.965 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -714.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.300319 (E_RNA) where: Base-Base interactions energy: -482.580 where: short stacking energy: -182.246 Base-Backbone interact. energy: -1.657 local terms energy: -230.063221 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -58.447 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -659.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.868853 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.743 local terms energy: -225.144483 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -592.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498194 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.610 local terms energy: -211.740650 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -536.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377369 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.959 local terms energy: -170.571848 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -451.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664886 (E_RNA) where: Base-Base interactions energy: -273.207 where: short stacking energy: -112.666 Base-Backbone interact. energy: -1.491 local terms energy: -176.967179 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -19.539 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -478.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.262014 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.829 local terms energy: -165.487397 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -340.142284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.142284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142284 (E_RNA) where: Base-Base interactions energy: -189.413 where: short stacking energy: -91.685 Base-Backbone interact. energy: 0.357 local terms energy: -151.086010 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -12.398 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -230.602799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.602799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.602799 (E_RNA) where: Base-Base interactions energy: -110.868 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.422 local terms energy: -118.312097 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -191.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.058050 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.571 local terms energy: -131.381464 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -733.529062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.529062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.529062 (E_RNA) where: Base-Base interactions energy: -492.887 where: short stacking energy: -213.278 Base-Backbone interact. energy: -0.190 local terms energy: -240.452103 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -721.713184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.713184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.713184 (E_RNA) where: Base-Base interactions energy: -497.326 where: short stacking energy: -190.615 Base-Backbone interact. energy: -0.551 local terms energy: -223.835320 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -58.288 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: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -661.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.379723 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -179.633 Base-Backbone interact. energy: -1.406 local terms energy: -225.613241 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -57.242 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -567.199173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199173 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.149 local terms energy: -185.696173 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -582.709818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709818 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -166.586 Base-Backbone interact. energy: -1.154 local terms energy: -199.826869 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -482.437297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.437297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.437297 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -110.667 Base-Backbone interact. energy: -1.077 local terms energy: -176.680368 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -551.026980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.026980 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -156.414 Base-Backbone interact. energy: 2.100 local terms energy: -181.001327 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -23.266 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -354.045451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.045451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045451 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.959 local terms energy: -147.699222 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.812 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -209.591664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.591664 (E_RNA) where: Base-Base interactions energy: -75.191 where: short stacking energy: -62.378 Base-Backbone interact. energy: 0.752 local terms energy: -135.152896 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -199.707456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.707456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.707456 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -49.951 Base-Backbone interact. energy: 0.944 local terms energy: -139.204018 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -27.073 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -718.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.879981 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -198.125 Base-Backbone interact. energy: -0.377 local terms energy: -240.431742 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -720.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.246089 (E_RNA) where: Base-Base interactions energy: -486.481 where: short stacking energy: -210.952 Base-Backbone interact. energy: -1.692 local terms energy: -232.073645 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -654.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.209167 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -182.216 Base-Backbone interact. energy: -0.134 local terms energy: -223.798726 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -60.553 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: 305 Temperature: 1.050000 Total energy: -583.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357854 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -159.995 Base-Backbone interact. energy: -1.656 local terms energy: -198.854015 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -29.402 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -558.411144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411144 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.708 local terms energy: -180.087146 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -566.667012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667012 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.224 local terms energy: -208.280289 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -407.078094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.078094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.078094 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.531 local terms energy: -159.606167 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -25.646 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -362.717418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717418 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -96.157 Base-Backbone interact. energy: -2.339 local terms energy: -159.022955 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -206.698851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.698851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.698851 (E_RNA) where: Base-Base interactions energy: -71.829 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.824 local terms energy: -134.046403 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -182.264714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.264714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.264714 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -53.913 Base-Backbone interact. energy: -1.753 local terms energy: -119.236343 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -726.841791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.841791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.841791 (E_RNA) where: Base-Base interactions energy: -489.330 where: short stacking energy: -211.966 Base-Backbone interact. energy: -0.711 local terms energy: -236.800466 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -726.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.303936 (E_RNA) where: Base-Base interactions energy: -489.045 where: short stacking energy: -207.905 Base-Backbone interact. energy: -0.890 local terms energy: -236.369427 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -682.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.523635 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -202.260 Base-Backbone interact. energy: -1.136 local terms energy: -237.057829 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -576.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019734 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -154.572 Base-Backbone interact. energy: 2.789 local terms energy: -200.026400 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -583.897521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897521 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.485 local terms energy: -203.031989 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -30.693 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -581.163492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163492 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -153.527 Base-Backbone interact. energy: -1.014 local terms energy: -192.698621 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.936 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -381.092848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092848 (E_RNA) where: Base-Base interactions energy: -212.329 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.902 local terms energy: -167.861821 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -332.810546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.810546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.810546 (E_RNA) where: Base-Base interactions energy: -168.112 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.191 local terms energy: -164.508222 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -205.084318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.084318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.084318 (E_RNA) where: Base-Base interactions energy: -67.181 where: short stacking energy: -67.200 Base-Backbone interact. energy: -0.419 local terms energy: -137.484139 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: 5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -242.020764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.020764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.020764 (E_RNA) where: Base-Base interactions energy: -106.206 where: short stacking energy: -59.612 Base-Backbone interact. energy: 0.714 local terms energy: -136.528920 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -723.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.863088 (E_RNA) where: Base-Base interactions energy: -484.184 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.618 local terms energy: -239.061288 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -671.993198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.993198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.993198 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -200.275 Base-Backbone interact. energy: -0.855 local terms energy: -227.088672 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -54.746 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -703.844187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.844187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.844187 (E_RNA) where: Base-Base interactions energy: -465.531 where: short stacking energy: -204.854 Base-Backbone interact. energy: -0.192 local terms energy: -238.121322 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -25.874 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -650.940157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.940157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.940157 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -203.092 Base-Backbone interact. energy: 0.519 local terms energy: -226.344706 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -587.772755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.772755 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -172.149 Base-Backbone interact. energy: 4.042 local terms energy: -212.326344 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -571.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616259 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -155.062 Base-Backbone interact. energy: 3.702 local terms energy: -200.093635 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -50.984 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -396.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.206484 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.969 local terms energy: -147.397069 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -351.041313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.041313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.041313 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -95.175 Base-Backbone interact. energy: 2.229 local terms energy: -159.228565 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -23.205 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -227.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.588809 (E_RNA) where: Base-Base interactions energy: -100.241 where: short stacking energy: -59.684 Base-Backbone interact. energy: 2.155 local terms energy: -129.502897 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.391 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -202.849906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.849906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.849906 (E_RNA) where: Base-Base interactions energy: -84.623 where: short stacking energy: -55.740 Base-Backbone interact. energy: -1.225 local terms energy: -117.002398 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: 4.889 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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -731.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.470773 (E_RNA) where: Base-Base interactions energy: -499.738 where: short stacking energy: -226.152 Base-Backbone interact. energy: -0.653 local terms energy: -231.080296 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -66.248 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -676.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.028215 (E_RNA) where: Base-Base interactions energy: -454.231 where: short stacking energy: -196.017 Base-Backbone interact. energy: -0.245 local terms energy: -221.552146 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -680.314451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.314451 (E_RNA) where: Base-Base interactions energy: -460.047 where: short stacking energy: -200.209 Base-Backbone interact. energy: -1.592 local terms energy: -218.676362 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -64.797 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -618.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653894 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.228 local terms energy: -203.852753 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -44.795 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.591186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591186 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -151.948 Base-Backbone interact. energy: -1.228 local terms energy: -193.228462 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.790839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790839 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.963 local terms energy: -208.085011 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -410.522002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.522002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.522002 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -109.131 Base-Backbone interact. energy: 0.938 local terms energy: -152.599763 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -355.880327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880327 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -108.349 Base-Backbone interact. energy: 0.777 local terms energy: -164.763625 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.081572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.081572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.081572 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -43.459 Base-Backbone interact. energy: 3.608 local terms energy: -139.784744 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -200.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386775 (E_RNA) where: Base-Base interactions energy: -70.761 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.812 local terms energy: -128.813851 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -719.409151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.409151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.409151 (E_RNA) where: Base-Base interactions energy: -478.834 where: short stacking energy: -198.219 Base-Backbone interact. energy: -0.295 local terms energy: -240.280255 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -699.662408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.662408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.662408 (E_RNA) where: Base-Base interactions energy: -474.310 where: short stacking energy: -197.612 Base-Backbone interact. energy: -2.786 local terms energy: -222.567131 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -661.351574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.351574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.351574 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -199.426 Base-Backbone interact. energy: 0.130 local terms energy: -227.460763 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -57.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -643.169085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.169085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.169085 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -190.658 Base-Backbone interact. energy: 0.393 local terms energy: -220.708534 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -62.307 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -584.769691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769691 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.337 local terms energy: -208.544544 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -574.122719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122719 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.760 local terms energy: -197.427289 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -380.414445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.414445 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -115.464 Base-Backbone interact. energy: -1.010 local terms energy: -151.532429 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -242.015686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.015686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.015686 (E_RNA) where: Base-Base interactions energy: -103.775 where: short stacking energy: -59.268 Base-Backbone interact. energy: 4.320 local terms energy: -142.561126 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -331.030182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.030182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.030182 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -82.018 Base-Backbone interact. energy: 3.531 local terms energy: -145.113019 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -9.690 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -198.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.983201 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.041 local terms energy: -111.677763 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -720.936055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.936055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.936055 (E_RNA) where: Base-Base interactions energy: -492.214 where: short stacking energy: -191.911 Base-Backbone interact. energy: 0.088 local terms energy: -228.810548 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -721.749232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.749232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.749232 (E_RNA) where: Base-Base interactions energy: -486.872 where: short stacking energy: -210.500 Base-Backbone interact. energy: -1.071 local terms energy: -233.806456 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -59.080 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -668.524272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.524272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.524272 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -204.976 Base-Backbone interact. energy: 0.127 local terms energy: -235.531464 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -659.485165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.485165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.485165 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -195.929 Base-Backbone interact. energy: -0.529 local terms energy: -229.739767 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -561.109823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109823 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.532 local terms energy: -178.273520 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -532.247878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247878 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -147.814 Base-Backbone interact. energy: -1.916 local terms energy: -176.131079 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -402.345752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.345752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.345752 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.785 local terms energy: -164.313590 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -17.582 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -208.577520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.577520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.577520 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -58.397 Base-Backbone interact. energy: 0.075 local terms energy: -138.831755 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -353.633943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.633943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.633943 (E_RNA) where: Base-Base interactions energy: -209.671 where: short stacking energy: -89.457 Base-Backbone interact. energy: 0.116 local terms energy: -144.079014 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -200.720870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.720870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.720870 (E_RNA) where: Base-Base interactions energy: -71.412 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.421 local terms energy: -128.888239 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -13.010 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -719.233059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.233059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.233059 (E_RNA) where: Base-Base interactions energy: -494.199 where: short stacking energy: -207.369 Base-Backbone interact. energy: -1.450 local terms energy: -223.584126 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -26.099 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -695.175616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.175616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.175616 (E_RNA) where: Base-Base interactions energy: -463.274 where: short stacking energy: -211.546 Base-Backbone interact. energy: -1.612 local terms energy: -230.289114 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -698.314114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.314114 (E_RNA) where: Base-Base interactions energy: -482.618 where: short stacking energy: -207.776 Base-Backbone interact. energy: -1.519 local terms energy: -214.176156 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -631.646616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646616 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -186.013 Base-Backbone interact. energy: -0.027 local terms energy: -214.531374 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.069131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069131 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -157.220 Base-Backbone interact. energy: 1.154 local terms energy: -183.482022 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -550.346692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346692 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.973 local terms energy: -190.258057 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -35.372 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -399.141267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.141267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.141267 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -113.412 Base-Backbone interact. energy: -1.664 local terms energy: -155.715046 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -339.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179228 (E_RNA) where: Base-Base interactions energy: -167.460 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.258 local terms energy: -171.461177 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -15.335 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -228.860797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.860797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.860797 (E_RNA) where: Base-Base interactions energy: -83.086 where: short stacking energy: -60.256 Base-Backbone interact. energy: -2.206 local terms energy: -143.568973 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -174.312220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.312220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.312220 (E_RNA) where: Base-Base interactions energy: -49.875 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.010 local terms energy: -124.426848 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -722.187619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.187619 (E_RNA) where: Base-Base interactions energy: -507.612 where: short stacking energy: -202.030 Base-Backbone interact. energy: -0.377 local terms energy: -214.198886 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -61.174 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -674.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.801686 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -197.238 Base-Backbone interact. energy: -0.489 local terms energy: -230.462304 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -59.234 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -696.722220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.722220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.722220 (E_RNA) where: Base-Base interactions energy: -472.143 where: short stacking energy: -195.475 Base-Backbone interact. energy: -1.825 local terms energy: -222.754872 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -651.968765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.968765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.968765 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -190.866 Base-Backbone interact. energy: -1.374 local terms energy: -231.846119 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -37.704 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -573.391802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391802 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.845 local terms energy: -188.868259 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -471.392931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.392931 (E_RNA) where: Base-Base interactions energy: -291.607 where: short stacking energy: -130.174 Base-Backbone interact. energy: 0.032 local terms energy: -179.818272 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -412.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.160494 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -126.536 Base-Backbone interact. energy: -1.375 local terms energy: -161.643956 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -23.509 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -321.103977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.103977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.103977 (E_RNA) where: Base-Base interactions energy: -158.183 where: short stacking energy: -90.913 Base-Backbone interact. energy: 0.312 local terms energy: -163.232861 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -218.596745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596745 (E_RNA) where: Base-Base interactions energy: -93.410 where: short stacking energy: -61.084 Base-Backbone interact. energy: -0.635 local terms energy: -124.551644 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -193.791321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.791321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.791321 (E_RNA) where: Base-Base interactions energy: -68.896 where: short stacking energy: -44.576 Base-Backbone interact. energy: -0.761 local terms energy: -124.134301 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -12.296 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -725.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.580763 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -204.295 Base-Backbone interact. energy: 0.445 local terms energy: -231.402047 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -51.533 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -713.226461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.226461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.226461 (E_RNA) where: Base-Base interactions energy: -483.535 where: short stacking energy: -201.235 Base-Backbone interact. energy: -1.204 local terms energy: -228.487475 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -61.553 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -639.679644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.679644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679644 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.744 local terms energy: -222.847138 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -636.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.810946 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -183.029 Base-Backbone interact. energy: -1.683 local terms energy: -219.486674 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -29.477 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -596.959506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959506 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -173.215 Base-Backbone interact. energy: 2.178 local terms energy: -194.257262 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -506.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.153281 (E_RNA) where: Base-Base interactions energy: -327.595 where: short stacking energy: -131.290 Base-Backbone interact. energy: -1.256 local terms energy: -177.302262 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -406.541772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541772 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -109.259 Base-Backbone interact. energy: -2.122 local terms energy: -180.179148 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -246.882907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.882907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.882907 (E_RNA) where: Base-Base interactions energy: -100.666 where: short stacking energy: -62.940 Base-Backbone interact. energy: -1.424 local terms energy: -144.792523 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -3.720 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -346.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.568985 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -101.498 Base-Backbone interact. energy: 1.887 local terms energy: -160.378235 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -188.463206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.463206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.463206 (E_RNA) where: Base-Base interactions energy: -79.012 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.261 local terms energy: -109.189489 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: 9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -714.704854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.704854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.704854 (E_RNA) where: Base-Base interactions energy: -488.764 where: short stacking energy: -201.907 Base-Backbone interact. energy: 0.078 local terms energy: -226.019121 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -61.945 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -729.099453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.099453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.099453 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -196.239 Base-Backbone interact. energy: -0.622 local terms energy: -237.374168 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -60.288 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -630.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.829167 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -181.676 Base-Backbone interact. energy: -2.125 local terms energy: -220.470335 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -645.885923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.885923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.885923 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -197.605 Base-Backbone interact. energy: -0.378 local terms energy: -201.369847 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -590.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040090 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -158.140 Base-Backbone interact. energy: -1.131 local terms energy: -193.117148 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -516.063835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063835 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.755 local terms energy: -195.268063 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -32.637 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: 314 Temperature: 1.200000 Total energy: -402.948651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.948651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.948651 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -108.408 Base-Backbone interact. energy: -1.329 local terms energy: -171.719505 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -213.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.138244 (E_RNA) where: Base-Base interactions energy: -78.844 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.812 local terms energy: -133.482539 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -315.750006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.750006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.750006 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.845 local terms energy: -160.585192 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -12.980 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -191.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277531 (E_RNA) where: Base-Base interactions energy: -59.393 where: short stacking energy: -55.467 Base-Backbone interact. energy: 3.305 local terms energy: -135.189293 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -733.853655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.853655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.853655 (E_RNA) where: Base-Base interactions energy: -494.379 where: short stacking energy: -216.365 Base-Backbone interact. energy: -2.838 local terms energy: -236.636398 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -717.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.982424 (E_RNA) where: Base-Base interactions energy: -482.571 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.984 local terms energy: -234.428155 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -633.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.394642 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -181.242 Base-Backbone interact. energy: -0.477 local terms energy: -204.431264 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -46.472 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -625.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.642741 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -177.534 Base-Backbone interact. energy: -1.698 local terms energy: -211.864699 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -618.104730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104730 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -155.271 Base-Backbone interact. energy: -1.513 local terms energy: -197.150771 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -449.094179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.094179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094179 (E_RNA) where: Base-Base interactions energy: -274.909 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.375 local terms energy: -173.810528 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -390.772590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.772590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772590 (E_RNA) where: Base-Base interactions energy: -225.350 where: short stacking energy: -111.112 Base-Backbone interact. energy: 0.374 local terms energy: -165.797026 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -279.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027951 (E_RNA) where: Base-Base interactions energy: -139.488 where: short stacking energy: -74.952 Base-Backbone interact. energy: 5.760 local terms energy: -145.299659 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.620 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -201.599318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.599318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.599318 (E_RNA) where: Base-Base interactions energy: -60.434 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.790 local terms energy: -140.375591 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -184.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.140700 (E_RNA) where: Base-Base interactions energy: -75.981 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.484 local terms energy: -108.643350 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -730.542929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.542929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.542929 (E_RNA) where: Base-Base interactions energy: -490.715 where: short stacking energy: -211.999 Base-Backbone interact. energy: 0.162 local terms energy: -239.990044 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -66.379 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -702.297776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.297776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.297776 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -191.693 Base-Backbone interact. energy: -0.479 local terms energy: -223.272226 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -56.855 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -653.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.525882 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -187.160 Base-Backbone interact. energy: -0.558 local terms energy: -213.633636 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -57.046 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -597.523945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523945 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.441 local terms energy: -207.624890 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -622.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.075404 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -164.872 Base-Backbone interact. energy: -2.429 local terms energy: -200.084821 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -455.739666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.739666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.739666 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -110.671 Base-Backbone interact. energy: 1.578 local terms energy: -168.531887 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -402.624950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.624950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.624950 (E_RNA) where: Base-Base interactions energy: -238.028 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.208 local terms energy: -164.388983 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -300.727596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.727596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.727596 (E_RNA) where: Base-Base interactions energy: -159.497 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.333 local terms energy: -140.897875 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -206.951739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.951739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.951739 (E_RNA) where: Base-Base interactions energy: -74.872 where: short stacking energy: -60.858 Base-Backbone interact. energy: 0.144 local terms energy: -132.224325 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: 4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -195.154677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.154677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.154677 (E_RNA) where: Base-Base interactions energy: -79.521 where: short stacking energy: -54.414 Base-Backbone interact. energy: 1.548 local terms energy: -117.181524 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -709.254661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.254661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.254661 (E_RNA) where: Base-Base interactions energy: -485.223 where: short stacking energy: -201.255 Base-Backbone interact. energy: -0.483 local terms energy: -223.548238 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -59.169 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -700.801553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.801553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.801553 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -191.815 Base-Backbone interact. energy: -1.789 local terms energy: -244.369088 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -657.048622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.048622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.048622 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -186.158 Base-Backbone interact. energy: -1.176 local terms energy: -206.326241 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -626.374680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.374680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.374680 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.802 local terms energy: -219.012287 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -55.526 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -588.980319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980319 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -173.252 Base-Backbone interact. energy: 3.047 local terms energy: -191.301003 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -31.794 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -505.244948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.244948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.244948 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -151.479 Base-Backbone interact. energy: -1.341 local terms energy: -174.894835 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -416.470619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.470619 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.754 local terms energy: -156.354819 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -314.232394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.232394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.232394 (E_RNA) where: Base-Base interactions energy: -149.592 where: short stacking energy: -80.602 Base-Backbone interact. energy: 0.509 local terms energy: -165.149778 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -194.987031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.987031 (E_RNA) where: Base-Base interactions energy: -74.100 where: short stacking energy: -67.119 Base-Backbone interact. energy: -2.315 local terms energy: -118.572154 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 3.511 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -176.179255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.179255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.179255 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -33.651 Base-Backbone interact. energy: 0.014 local terms energy: -141.016990 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -717.323645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.323645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.323645 (E_RNA) where: Base-Base interactions energy: -484.176 where: short stacking energy: -210.594 Base-Backbone interact. energy: -3.004 local terms energy: -230.144130 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -64.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -702.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.868284 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -205.587 Base-Backbone interact. energy: -0.196 local terms energy: -220.602388 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -62.220 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -666.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.552727 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -194.591 Base-Backbone interact. energy: -0.767 local terms energy: -213.926924 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -57.448 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -628.801360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.801360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.801360 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.907 local terms energy: -217.834343 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -52.418 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -593.940640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940640 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -176.097 Base-Backbone interact. energy: -1.453 local terms energy: -202.088811 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -539.157231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.157231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157231 (E_RNA) where: Base-Base interactions energy: -355.791 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.379 local terms energy: -182.987578 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -406.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661030 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -97.904 Base-Backbone interact. energy: 0.320 local terms energy: -176.221959 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -344.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.686807 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -114.286 Base-Backbone interact. energy: 1.291 local terms energy: -143.185329 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -199.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.664168 (E_RNA) where: Base-Base interactions energy: -77.789 where: short stacking energy: -53.275 Base-Backbone interact. energy: 0.908 local terms energy: -122.782780 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -198.942911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942911 (E_RNA) where: Base-Base interactions energy: -82.168 where: short stacking energy: -56.803 Base-Backbone interact. energy: -1.224 local terms energy: -115.551595 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -718.909613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.909613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.909613 (E_RNA) where: Base-Base interactions energy: -480.092 where: short stacking energy: -202.549 Base-Backbone interact. energy: -1.008 local terms energy: -237.809769 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -707.721001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.721001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.721001 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -214.058 Base-Backbone interact. energy: -0.610 local terms energy: -230.027337 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -66.608 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -669.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042213 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -178.655 Base-Backbone interact. energy: -0.796 local terms energy: -229.515742 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -645.800523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.800523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.800523 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -187.804 Base-Backbone interact. energy: -0.420 local terms energy: -214.482096 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -610.432661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.432661 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -186.489 Base-Backbone interact. energy: -0.613 local terms energy: -217.382132 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -538.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324944 (E_RNA) where: Base-Base interactions energy: -345.551 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.825 local terms energy: -191.949110 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -430.841983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.841983 (E_RNA) where: Base-Base interactions energy: -268.725 where: short stacking energy: -143.601 Base-Backbone interact. energy: 0.137 local terms energy: -162.254429 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -347.179790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.179790 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -90.428 Base-Backbone interact. energy: 2.404 local terms energy: -153.459682 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -280.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129698 (E_RNA) where: Base-Base interactions energy: -130.072 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.102 local terms energy: -149.955486 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -187.138216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.138216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.138216 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -49.578 Base-Backbone interact. energy: -1.197 local terms energy: -127.824391 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -19.489 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -712.620139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.620139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.620139 (E_RNA) where: Base-Base interactions energy: -487.764 where: short stacking energy: -201.695 Base-Backbone interact. energy: -1.374 local terms energy: -223.482246 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -63.118 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -693.640502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.640502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.640502 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.594 local terms energy: -244.799088 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -65.392 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -692.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.170237 (E_RNA) where: Base-Base interactions energy: -459.058 where: short stacking energy: -183.326 Base-Backbone interact. energy: -1.757 local terms energy: -231.355015 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -628.840523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.840523 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.151 local terms energy: -211.809440 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -56.780 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -619.480383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.480383 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -179.636 Base-Backbone interact. energy: -0.716 local terms energy: -217.594995 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -55.768 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: 320 Temperature: 1.150000 Total energy: -545.921625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921625 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -152.120 Base-Backbone interact. energy: 0.166 local terms energy: -184.127612 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -414.666917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.666917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.666917 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.641 local terms energy: -170.545135 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -347.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.297601 (E_RNA) where: Base-Base interactions energy: -194.068 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.241 local terms energy: -152.988367 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -210.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.409834 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -61.743 Base-Backbone interact. energy: 1.432 local terms energy: -127.887530 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -189.445717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445717 (E_RNA) where: Base-Base interactions energy: -71.666 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.771 local terms energy: -117.008415 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -6.494 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -734.362680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.362680 (E_RNA) where: Base-Base interactions energy: -497.396 where: short stacking energy: -205.586 Base-Backbone interact. energy: -0.407 local terms energy: -236.559696 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -680.270582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.270582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270582 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -191.997 Base-Backbone interact. energy: -1.752 local terms energy: -222.513439 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -51.118 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -669.341404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.341404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.341404 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -188.797 Base-Backbone interact. energy: -1.081 local terms energy: -234.706315 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -627.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.606486 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -187.842 Base-Backbone interact. energy: -0.437 local terms energy: -204.529728 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -46.142 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -604.019928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019928 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -184.070 Base-Backbone interact. energy: -0.411 local terms energy: -208.084518 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -530.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.850071 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.914 local terms energy: -178.314530 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -412.790804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.790804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.790804 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -120.585 Base-Backbone interact. energy: 1.694 local terms energy: -170.426432 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -289.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.103327 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -84.873 Base-Backbone interact. energy: -1.413 local terms energy: -138.317914 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -5.106 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: 321 Temperature: 1.300000 Total energy: -198.319968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.319968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.319968 (E_RNA) where: Base-Base interactions energy: -67.453 where: short stacking energy: -50.406 Base-Backbone interact. energy: 0.577 local terms energy: -131.444087 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: 7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -199.684937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.684937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.684937 (E_RNA) where: Base-Base interactions energy: -88.669 where: short stacking energy: -63.090 Base-Backbone interact. energy: -1.663 local terms energy: -109.352725 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: 4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -736.929089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.929089 (E_RNA) where: Base-Base interactions energy: -497.200 where: short stacking energy: -205.179 Base-Backbone interact. energy: -1.054 local terms energy: -238.674843 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -63.115 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -700.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.489885 (E_RNA) where: Base-Base interactions energy: -475.081 where: short stacking energy: -188.433 Base-Backbone interact. energy: -1.852 local terms energy: -223.556798 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -56.195 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -645.728602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.728602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.728602 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.036 local terms energy: -221.457400 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -46.321 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -653.874256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.874256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874256 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -195.067 Base-Backbone interact. energy: -0.255 local terms energy: -217.467724 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -29.888 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -595.045335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045335 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.227 local terms energy: -203.168418 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -46.217 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -507.570296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.570296 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -132.727 Base-Backbone interact. energy: -1.661 local terms energy: -166.556087 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -415.833597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.833597 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.023 local terms energy: -177.259472 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -314.171967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.171967 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -109.887 Base-Backbone interact. energy: 6.151 local terms energy: -149.738387 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -19.817 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -214.686690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.686690 (E_RNA) where: Base-Base interactions energy: -80.195 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.448 local terms energy: -134.042971 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -5.118 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: 322 Temperature: 1.350000 Total energy: -182.867717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.867717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.867717 (E_RNA) where: Base-Base interactions energy: -63.417 where: short stacking energy: -55.609 Base-Backbone interact. energy: 0.023 local terms energy: -119.474108 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -716.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.795332 (E_RNA) where: Base-Base interactions energy: -484.785 where: short stacking energy: -199.857 Base-Backbone interact. energy: -0.818 local terms energy: -231.191805 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -666.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.336996 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.696 local terms energy: -221.042059 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -53.589 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -673.298181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.298181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.298181 (E_RNA) where: Base-Base interactions energy: -456.006 where: short stacking energy: -179.989 Base-Backbone interact. energy: -1.003 local terms energy: -216.288666 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -55.234 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -663.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.621754 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -180.060 Base-Backbone interact. energy: -1.142 local terms energy: -222.295194 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -53.582 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -590.268995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268995 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -175.775 Base-Backbone interact. energy: 0.135 local terms energy: -187.389680 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -545.996498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996498 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -154.840 Base-Backbone interact. energy: -1.147 local terms energy: -170.541998 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -412.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.603356 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -118.247 Base-Backbone interact. energy: 0.540 local terms energy: -164.574182 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -302.056405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.056405 (E_RNA) where: Base-Base interactions energy: -168.801 where: short stacking energy: -92.064 Base-Backbone interact. energy: 0.243 local terms energy: -133.498643 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -202.313695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.313695 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.796 local terms energy: -131.160123 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 6.518 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -178.305031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.305031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.305031 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -48.968 Base-Backbone interact. energy: -1.693 local terms energy: -121.483727 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -724.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.691083 (E_RNA) where: Base-Base interactions energy: -494.924 where: short stacking energy: -205.474 Base-Backbone interact. energy: 0.022 local terms energy: -229.788983 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -55.032 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -665.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.045294 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -178.962 Base-Backbone interact. energy: -1.032 local terms energy: -231.110508 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -674.004018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.004018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.004018 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -185.034 Base-Backbone interact. energy: -1.390 local terms energy: -214.069524 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -52.107 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -680.795091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.795091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.795091 (E_RNA) where: Base-Base interactions energy: -469.346 where: short stacking energy: -196.729 Base-Backbone interact. energy: -1.040 local terms energy: -210.408995 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -592.728862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728862 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.551 local terms energy: -203.356953 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -44.230 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -565.324170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324170 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -164.633 Base-Backbone interact. energy: 0.210 local terms energy: -187.058216 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -35.248 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: 324 Temperature: 1.200000 Total energy: -416.036262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.036262 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.762 local terms energy: -162.633008 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -304.554376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.554376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554376 (E_RNA) where: Base-Base interactions energy: -145.698 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.695 local terms energy: -158.161128 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -211.230676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230676 (E_RNA) where: Base-Base interactions energy: -61.737 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.204 local terms energy: -149.289169 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -28.069 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -185.901193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.901193 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -45.325 Base-Backbone interact. energy: 1.555 local terms energy: -133.972075 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.947 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -719.706972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.706972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.706972 (E_RNA) where: Base-Base interactions energy: -491.568 where: short stacking energy: -204.481 Base-Backbone interact. energy: -1.810 local terms energy: -226.328042 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -692.914143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.914143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.914143 (E_RNA) where: Base-Base interactions energy: -469.142 where: short stacking energy: -208.188 Base-Backbone interact. energy: 0.259 local terms energy: -224.031243 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -56.935 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -684.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.083049 (E_RNA) where: Base-Base interactions energy: -473.960 where: short stacking energy: -188.510 Base-Backbone interact. energy: -1.764 local terms energy: -208.358705 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -55.381 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -661.957143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.957143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.957143 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -181.488 Base-Backbone interact. energy: 0.585 local terms energy: -225.768959 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -55.784 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -598.657675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657675 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.208 local terms energy: -207.064367 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -544.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115802 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.726 local terms energy: -185.443321 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -39.327 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -427.024698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.024698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.024698 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -120.294 Base-Backbone interact. energy: 2.040 local terms energy: -179.103052 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -309.865293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.865293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.865293 (E_RNA) where: Base-Base interactions energy: -161.265 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.787 local terms energy: -147.813793 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -234.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.033264 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.568 local terms energy: -130.146148 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: 4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -183.568930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.568930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.568930 (E_RNA) where: Base-Base interactions energy: -58.314 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.715 local terms energy: -124.539633 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.521 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -736.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.383608 (E_RNA) where: Base-Base interactions energy: -493.344 where: short stacking energy: -215.231 Base-Backbone interact. energy: -0.842 local terms energy: -242.197656 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -676.560223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.560223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.560223 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -196.037 Base-Backbone interact. energy: 4.667 local terms energy: -231.070255 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -654.893306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.893306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.893306 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.811 local terms energy: -206.563662 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -649.492837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.492837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.492837 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -183.929 Base-Backbone interact. energy: -0.761 local terms energy: -204.964244 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -542.937773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937773 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.634 local terms energy: -196.827451 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -514.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287786 (E_RNA) where: Base-Base interactions energy: -320.376 where: short stacking energy: -160.384 Base-Backbone interact. energy: 2.577 local terms energy: -196.488847 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -438.010335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.010335 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.517 local terms energy: -186.275234 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -293.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.786881 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -80.942 Base-Backbone interact. energy: -1.920 local terms energy: -143.944473 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -1.045 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -192.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.615154 (E_RNA) where: Base-Base interactions energy: -75.872 where: short stacking energy: -54.755 Base-Backbone interact. energy: -1.827 local terms energy: -114.916156 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -205.167746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167746 (E_RNA) where: Base-Base interactions energy: -73.799 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.857 local terms energy: -130.511020 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 6.127 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -734.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.334474 (E_RNA) where: Base-Base interactions energy: -492.744 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.062 local terms energy: -241.528503 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -62.971 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -702.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941179 (E_RNA) where: Base-Base interactions energy: -475.773 where: short stacking energy: -191.001 Base-Backbone interact. energy: -1.794 local terms energy: -225.373425 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -648.732756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732756 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -191.686 Base-Backbone interact. energy: -0.346 local terms energy: -220.684588 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -28.789 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: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -620.465706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.465706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.465706 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -179.652 Base-Backbone interact. energy: -1.031 local terms energy: -208.506615 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -552.050303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050303 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -157.339 Base-Backbone interact. energy: 1.553 local terms energy: -199.633644 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -52.534 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -454.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.732507 (E_RNA) where: Base-Base interactions energy: -274.329 where: short stacking energy: -125.891 Base-Backbone interact. energy: -2.025 local terms energy: -178.378164 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -26.366 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -427.135229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.135229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.135229 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -118.764 Base-Backbone interact. energy: 2.103 local terms energy: -179.195286 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -284.608418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.608418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.608418 (E_RNA) where: Base-Base interactions energy: -132.191 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.996 local terms energy: -151.421189 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -240.997999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.997999 (E_RNA) where: Base-Base interactions energy: -91.236 where: short stacking energy: -51.364 Base-Backbone interact. energy: -1.035 local terms energy: -148.727858 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -198.344041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.344041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.344041 (E_RNA) where: Base-Base interactions energy: -61.679 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.021 local terms energy: -136.644281 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -714.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.026543 (E_RNA) where: Base-Base interactions energy: -479.935 where: short stacking energy: -210.498 Base-Backbone interact. energy: -0.416 local terms energy: -233.675114 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -61.173 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -718.420652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.420652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.420652 (E_RNA) where: Base-Base interactions energy: -478.475 where: short stacking energy: -215.662 Base-Backbone interact. energy: -0.525 local terms energy: -239.420116 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -673.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.941956 (E_RNA) where: Base-Base interactions energy: -457.084 where: short stacking energy: -194.306 Base-Backbone interact. energy: -1.063 local terms energy: -215.795362 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -56.386 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -643.601247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.601247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.601247 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -194.443 Base-Backbone interact. energy: 0.451 local terms energy: -220.076106 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -31.986 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -564.711360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711360 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.724 local terms energy: -194.264847 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -42.453 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -480.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.246827 (E_RNA) where: Base-Base interactions energy: -299.990 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.571 local terms energy: -179.685665 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -427.473481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.473481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.473481 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.940 local terms energy: -159.221199 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -265.329288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.329288 (E_RNA) where: Base-Base interactions energy: -141.101 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.473 local terms energy: -123.755125 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -240.962319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.962319 (E_RNA) where: Base-Base interactions energy: -110.924 where: short stacking energy: -79.972 Base-Backbone interact. energy: -1.133 local terms energy: -128.905633 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -11.255 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: 328 Temperature: 1.350000 Total energy: -192.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.051750 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -46.477 Base-Backbone interact. energy: -1.040 local terms energy: -133.946847 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -16.947 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -723.285743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.285743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.285743 (E_RNA) where: Base-Base interactions energy: -487.607 where: short stacking energy: -199.557 Base-Backbone interact. energy: -0.650 local terms energy: -235.029148 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -68.592 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -710.919732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.919732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.919732 (E_RNA) where: Base-Base interactions energy: -475.310 where: short stacking energy: -208.873 Base-Backbone interact. energy: -1.496 local terms energy: -234.114038 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -34.474 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -685.394247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.394247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.394247 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -210.029 Base-Backbone interact. energy: -1.309 local terms energy: -240.790122 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -628.539085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.539085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.539085 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.442 local terms energy: -205.779123 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -599.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.762651 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -177.785 Base-Backbone interact. energy: -1.913 local terms energy: -197.116019 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.082 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -437.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750931 (E_RNA) where: Base-Base interactions energy: -272.201 where: short stacking energy: -136.711 Base-Backbone interact. energy: 0.209 local terms energy: -165.759805 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -430.930628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.930628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.930628 (E_RNA) where: Base-Base interactions energy: -265.327 where: short stacking energy: -119.042 Base-Backbone interact. energy: 1.756 local terms energy: -167.358841 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.510 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -285.434439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.434439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434439 (E_RNA) where: Base-Base interactions energy: -133.126 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.376 local terms energy: -151.932491 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -226.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.264249 (E_RNA) where: Base-Base interactions energy: -86.729 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.801 local terms energy: -138.734201 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -24.958 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -192.580632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.580632 (E_RNA) where: Base-Base interactions energy: -69.444 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.762 local terms energy: -122.375445 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -21.223 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -737.858594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.858594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.858594 (E_RNA) where: Base-Base interactions energy: -490.245 where: short stacking energy: -204.371 Base-Backbone interact. energy: -0.405 local terms energy: -247.208819 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -63.616 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -710.460146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.460146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.460146 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -209.019 Base-Backbone interact. energy: -0.669 local terms energy: -224.527442 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -66.673 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: 330 Temperature: 1.000000 Total energy: -647.669263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.669263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.669263 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -200.076 Base-Backbone interact. energy: 0.015 local terms energy: -214.119755 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -54.741 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -661.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.780057 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -191.538 Base-Backbone interact. energy: -0.245 local terms energy: -227.207997 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -605.747765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747765 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -170.103 Base-Backbone interact. energy: 0.847 local terms energy: -203.053446 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -54.914 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -444.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.309452 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -121.908 Base-Backbone interact. energy: 1.725 local terms energy: -174.264454 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -412.507013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507013 (E_RNA) where: Base-Base interactions energy: -241.651 where: short stacking energy: -108.664 Base-Backbone interact. energy: 1.072 local terms energy: -171.928405 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -19.985 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -278.772531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.772531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.772531 (E_RNA) where: Base-Base interactions energy: -127.890 where: short stacking energy: -85.584 Base-Backbone interact. energy: 0.128 local terms energy: -151.009779 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -206.567592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.567592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.567592 (E_RNA) where: Base-Base interactions energy: -61.466 where: short stacking energy: -56.699 Base-Backbone interact. energy: -1.566 local terms energy: -143.536053 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: 4.526 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -203.839513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839513 (E_RNA) where: Base-Base interactions energy: -79.307 where: short stacking energy: -64.625 Base-Backbone interact. energy: 0.817 local terms energy: -125.349460 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -741.498182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.498182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.498182 (E_RNA) where: Base-Base interactions energy: -503.750 where: short stacking energy: -220.373 Base-Backbone interact. energy: -0.511 local terms energy: -237.237066 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -706.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.407580 (E_RNA) where: Base-Base interactions energy: -462.814 where: short stacking energy: -201.331 Base-Backbone interact. energy: 0.875 local terms energy: -244.468233 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -664.651004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.651004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651004 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.455 local terms energy: -214.627126 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -653.992789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.992789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.992789 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -198.371 Base-Backbone interact. energy: 0.779 local terms energy: -222.794007 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -57.771 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -604.116595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116595 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.564 local terms energy: -198.086722 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -475.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.045270 (E_RNA) where: Base-Base interactions energy: -282.287 where: short stacking energy: -140.989 Base-Backbone interact. energy: 1.264 local terms energy: -194.022097 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -402.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.691237 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -116.030 Base-Backbone interact. energy: 0.482 local terms energy: -151.503464 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -236.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.921467 (E_RNA) where: Base-Base interactions energy: -109.564 where: short stacking energy: -85.552 Base-Backbone interact. energy: 1.701 local terms energy: -129.058178 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -222.335442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.335442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.335442 (E_RNA) where: Base-Base interactions energy: -105.647 where: short stacking energy: -78.726 Base-Backbone interact. energy: 1.994 local terms energy: -118.682364 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -181.713702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.713702 (E_RNA) where: Base-Base interactions energy: -64.409 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.211 local terms energy: -117.093463 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: 15.235 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -745.122746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.122746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.122746 (E_RNA) where: Base-Base interactions energy: -505.051 where: short stacking energy: -225.119 Base-Backbone interact. energy: -1.949 local terms energy: -238.122555 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -705.741682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.741682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.741682 (E_RNA) where: Base-Base interactions energy: -480.348 where: short stacking energy: -211.629 Base-Backbone interact. energy: 0.105 local terms energy: -225.498529 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -650.372645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.372645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.372645 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -186.553 Base-Backbone interact. energy: -1.340 local terms energy: -217.459611 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -624.786787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.786787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.786787 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -197.908 Base-Backbone interact. energy: 2.309 local terms energy: -211.740790 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -53.919 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -586.465232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465232 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.498 local terms energy: -192.371868 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -491.947108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.947108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.947108 (E_RNA) where: Base-Base interactions energy: -310.895 where: short stacking energy: -134.010 Base-Backbone interact. energy: -2.036 local terms energy: -179.015728 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -423.392280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.392280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392280 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.732 local terms energy: -173.892966 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -35.698 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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -214.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.074933 (E_RNA) where: Base-Base interactions energy: -85.775 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.546 local terms energy: -127.753902 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -7.986 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -198.098266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.098266 (E_RNA) where: Base-Base interactions energy: -73.124 where: short stacking energy: -46.858 Base-Backbone interact. energy: 0.538 local terms energy: -125.512864 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -19.005 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -200.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.430690 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -62.374 Base-Backbone interact. energy: 6.928 local terms energy: -132.361738 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -13.229 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -726.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.667085 (E_RNA) where: Base-Base interactions energy: -489.244 where: short stacking energy: -208.679 Base-Backbone interact. energy: -0.215 local terms energy: -237.208230 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -699.301058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.301058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.301058 (E_RNA) where: Base-Base interactions energy: -482.889 where: short stacking energy: -198.075 Base-Backbone interact. energy: -2.103 local terms energy: -214.309422 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -650.110699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.110699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.110699 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -201.312 Base-Backbone interact. energy: -0.304 local terms energy: -204.611895 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -636.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.163172 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -178.901 Base-Backbone interact. energy: 0.376 local terms energy: -219.614094 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -599.968187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968187 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.274 local terms energy: -223.786391 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -51.981 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: 333 Temperature: 1.150000 Total energy: -482.594480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.594480 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -139.853 Base-Backbone interact. energy: 0.160 local terms energy: -186.815024 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -424.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.530018 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -104.753 Base-Backbone interact. energy: -1.041 local terms energy: -157.153994 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -224.024131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.024131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.024131 (E_RNA) where: Base-Base interactions energy: -75.733 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.735 local terms energy: -147.555688 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -220.235064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.235064 (E_RNA) where: Base-Base interactions energy: -90.014 where: short stacking energy: -59.078 Base-Backbone interact. energy: -2.563 local terms energy: -127.657822 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -15.426 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -184.010776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.010776 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -50.212 Base-Backbone interact. energy: -2.211 local terms energy: -128.905603 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: 5.739 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: 334 Temperature: 0.900000 Total energy: -719.584768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.584768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.584768 (E_RNA) where: Base-Base interactions energy: -488.015 where: short stacking energy: -200.182 Base-Backbone interact. energy: -0.987 local terms energy: -230.583013 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -36.460 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -732.285971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.285971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.285971 (E_RNA) where: Base-Base interactions energy: -490.399 where: short stacking energy: -218.812 Base-Backbone interact. energy: -0.276 local terms energy: -241.611474 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -62.421 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -654.558183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.558183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.558183 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -191.640 Base-Backbone interact. energy: -0.791 local terms energy: -212.554285 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -621.745740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.745740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.745740 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.324 local terms energy: -216.003908 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -568.118686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118686 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -165.626 Base-Backbone interact. energy: -1.216 local terms energy: -176.708305 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -502.206260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206260 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -139.020 Base-Backbone interact. energy: 1.999 local terms energy: -179.235447 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -414.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.167688 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -103.546 Base-Backbone interact. energy: -1.656 local terms energy: -179.674270 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -251.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.635125 (E_RNA) where: Base-Base interactions energy: -117.580 where: short stacking energy: -79.625 Base-Backbone interact. energy: 0.287 local terms energy: -134.342236 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -198.128649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.128649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.128649 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -49.221 Base-Backbone interact. energy: -0.248 local terms energy: -129.366387 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -195.123011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.123011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.123011 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.366 local terms energy: -128.520932 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -724.416858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.416858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.416858 (E_RNA) where: Base-Base interactions energy: -494.250 where: short stacking energy: -203.221 Base-Backbone interact. energy: -1.581 local terms energy: -228.585577 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -56.298 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -717.748257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.748257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.748257 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -200.828 Base-Backbone interact. energy: 1.040 local terms energy: -243.554691 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -62.949 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -675.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.383805 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -202.957 Base-Backbone interact. energy: -2.365 local terms energy: -219.323896 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -29.756 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -610.813204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813204 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -172.883 Base-Backbone interact. energy: 1.115 local terms energy: -207.301853 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.743113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743113 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.858 local terms energy: -200.973287 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -439.247114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.247114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.247114 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -133.892 Base-Backbone interact. energy: 0.928 local terms energy: -151.534341 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -425.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.749893 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.122 local terms energy: -154.471084 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -238.905185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.905185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905185 (E_RNA) where: Base-Base interactions energy: -106.205 where: short stacking energy: -73.632 Base-Backbone interact. energy: 0.416 local terms energy: -133.115229 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -228.068102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068102 (E_RNA) where: Base-Base interactions energy: -85.272 where: short stacking energy: -63.376 Base-Backbone interact. energy: 1.159 local terms energy: -143.955002 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -200.136190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.136190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.136190 (E_RNA) where: Base-Base interactions energy: -57.371 where: short stacking energy: -51.180 Base-Backbone interact. energy: 1.224 local terms energy: -143.988634 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -4.156 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -757.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.874745 (E_RNA) where: Base-Base interactions energy: -494.753 where: short stacking energy: -211.173 Base-Backbone interact. energy: 0.299 local terms energy: -263.420846 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -716.426302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.426302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.426302 (E_RNA) where: Base-Base interactions energy: -482.394 where: short stacking energy: -202.077 Base-Backbone interact. energy: -3.452 local terms energy: -230.580143 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -692.009432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.009432 (E_RNA) where: Base-Base interactions energy: -467.850 where: short stacking energy: -196.802 Base-Backbone interact. energy: -1.772 local terms energy: -222.387699 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -57.546 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -614.075069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075069 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -174.980 Base-Backbone interact. energy: 0.332 local terms energy: -215.816595 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -594.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479366 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -167.497 Base-Backbone interact. energy: -1.481 local terms energy: -199.368804 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -453.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289373 (E_RNA) where: Base-Base interactions energy: -284.395 where: short stacking energy: -132.088 Base-Backbone interact. energy: 1.706 local terms energy: -170.600073 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -385.832339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.832339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832339 (E_RNA) where: Base-Base interactions energy: -235.316 where: short stacking energy: -112.080 Base-Backbone interact. energy: -1.144 local terms energy: -149.372364 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -232.897678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.897678 (E_RNA) where: Base-Base interactions energy: -83.830 where: short stacking energy: -64.390 Base-Backbone interact. energy: 0.221 local terms energy: -149.288811 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -195.755676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.755676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.755676 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -70.815 Base-Backbone interact. energy: 2.762 local terms energy: -122.675863 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.004 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -198.490491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.490491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.490491 (E_RNA) where: Base-Base interactions energy: -66.868 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.981 local terms energy: -130.641325 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -735.539760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.539760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.539760 (E_RNA) where: Base-Base interactions energy: -491.344 where: short stacking energy: -205.832 Base-Backbone interact. energy: -1.027 local terms energy: -243.168436 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -729.122892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.122892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.122892 (E_RNA) where: Base-Base interactions energy: -499.067 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.757 local terms energy: -229.298882 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -680.685715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.685715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.685715 (E_RNA) where: Base-Base interactions energy: -466.659 where: short stacking energy: -197.697 Base-Backbone interact. energy: -1.619 local terms energy: -212.407796 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -22.140 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -648.775017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.775017 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -191.767 Base-Backbone interact. energy: -0.184 local terms energy: -212.664496 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -565.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612151 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -143.628 Base-Backbone interact. energy: -1.721 local terms energy: -186.991506 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -42.436 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -423.747113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.747113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.747113 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.547 local terms energy: -173.352641 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -19.017 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -474.984080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.984080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984080 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.774 local terms energy: -170.507132 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -27.593 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -240.048017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.048017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.048017 (E_RNA) where: Base-Base interactions energy: -89.212 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.405 local terms energy: -150.431570 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -7.950 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -200.610631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.610631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.610631 (E_RNA) where: Base-Base interactions energy: -78.169 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.586 local terms energy: -121.855421 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: 5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -186.099125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.099125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.099125 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.407 local terms energy: -136.754844 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -746.493332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.493332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.493332 (E_RNA) where: Base-Base interactions energy: -505.112 where: short stacking energy: -196.726 Base-Backbone interact. energy: -1.166 local terms energy: -240.215499 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -715.158140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.158140 (E_RNA) where: Base-Base interactions energy: -485.734 where: short stacking energy: -207.826 Base-Backbone interact. energy: 0.242 local terms energy: -229.665809 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -64.941 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -689.628570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.628570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.628570 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -209.434 Base-Backbone interact. energy: -1.163 local terms energy: -228.381601 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -654.229673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.229673 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -177.407 Base-Backbone interact. energy: 0.254 local terms energy: -209.130467 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -553.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783236 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -156.414 Base-Backbone interact. energy: 1.230 local terms energy: -196.999698 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -411.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.748547 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.922 local terms energy: -174.800644 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -24.028 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -507.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597584 (E_RNA) where: Base-Base interactions energy: -333.376 where: short stacking energy: -142.677 Base-Backbone interact. energy: 0.258 local terms energy: -174.479179 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -229.273680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.273680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.273680 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.354 local terms energy: -159.540778 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -17.847 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -208.372629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372629 (E_RNA) where: Base-Base interactions energy: -80.194 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.390 local terms energy: -127.788997 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -185.109161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.109161 (E_RNA) where: Base-Base interactions energy: -60.029 where: short stacking energy: -54.120 Base-Backbone interact. energy: 2.727 local terms energy: -127.806666 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.285 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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -752.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.466767 (E_RNA) where: Base-Base interactions energy: -511.505 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.915 local terms energy: -240.046603 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -65.348 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -721.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.249172 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -209.422 Base-Backbone interact. energy: -0.552 local terms energy: -247.709151 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -67.972 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: 339 Temperature: 1.000000 Total energy: -650.336682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.336682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.336682 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.372 local terms energy: -228.403789 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -54.469 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: 339 Temperature: 1.050000 Total energy: -634.530930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.530930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.530930 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -182.670 Base-Backbone interact. energy: -0.566 local terms energy: -224.695963 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -547.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825476 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.771 local terms energy: -182.948755 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -14.041 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -523.648182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648182 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.577 local terms energy: -192.576289 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -369.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579989 (E_RNA) where: Base-Base interactions energy: -211.975 where: short stacking energy: -106.175 Base-Backbone interact. energy: -1.068 local terms energy: -156.536870 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -229.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.538453 (E_RNA) where: Base-Base interactions energy: -84.400 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.658 local terms energy: -144.480522 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -5.849 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -208.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588953 (E_RNA) where: Base-Base interactions energy: -88.370 where: short stacking energy: -60.094 Base-Backbone interact. energy: 1.224 local terms energy: -121.443095 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -213.312339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312339 (E_RNA) where: Base-Base interactions energy: -88.892 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.961 local terms energy: -123.460093 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -0.971 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -734.954418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.954418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.954418 (E_RNA) where: Base-Base interactions energy: -502.065 where: short stacking energy: -201.561 Base-Backbone interact. energy: -0.440 local terms energy: -232.448805 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -727.232221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.232221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.232221 (E_RNA) where: Base-Base interactions energy: -477.719 where: short stacking energy: -213.123 Base-Backbone interact. energy: -0.242 local terms energy: -249.270606 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -64.064 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -655.261661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.261661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.261661 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -178.071 Base-Backbone interact. energy: -0.535 local terms energy: -227.886405 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -57.620 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -642.288984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.288984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.288984 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -193.053 Base-Backbone interact. energy: -0.107 local terms energy: -208.575128 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -54.838 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -551.449329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449329 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -144.061 Base-Backbone interact. energy: -1.161 local terms energy: -199.840919 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -44.517 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -477.958200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.958200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.958200 (E_RNA) where: Base-Base interactions energy: -292.913 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.567 local terms energy: -184.477783 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -394.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.802583 (E_RNA) where: Base-Base interactions energy: -222.110 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.526 local terms energy: -172.165932 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -233.671820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.671820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.671820 (E_RNA) where: Base-Base interactions energy: -92.113 where: short stacking energy: -80.021 Base-Backbone interact. energy: 0.849 local terms energy: -142.407855 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -216.460482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.460482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.460482 (E_RNA) where: Base-Base interactions energy: -84.738 where: short stacking energy: -46.940 Base-Backbone interact. energy: -0.525 local terms energy: -131.197208 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -12.831 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -198.398658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.398658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.398658 (E_RNA) where: Base-Base interactions energy: -65.264 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.042 local terms energy: -133.092620 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.682 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -729.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.381273 (E_RNA) where: Base-Base interactions energy: -493.587 where: short stacking energy: -204.475 Base-Backbone interact. energy: -0.410 local terms energy: -235.384304 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -710.325691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.325691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.325691 (E_RNA) where: Base-Base interactions energy: -468.320 where: short stacking energy: -186.638 Base-Backbone interact. energy: -0.177 local terms energy: -241.828736 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -39.637 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -664.723554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.723554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.723554 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.210 local terms energy: -232.260317 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -63.782 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -624.185209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.185209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185209 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.380 local terms energy: -204.763118 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.759627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759627 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.547 local terms energy: -204.885643 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -478.517876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.517876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517876 (E_RNA) where: Base-Base interactions energy: -299.973 where: short stacking energy: -142.772 Base-Backbone interact. energy: -1.839 local terms energy: -176.705830 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -373.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.959915 (E_RNA) where: Base-Base interactions energy: -213.388 where: short stacking energy: -104.490 Base-Backbone interact. energy: 0.895 local terms energy: -161.466921 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -15.145 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -302.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789786 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.410 local terms energy: -151.839101 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -296.934904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.934904 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -69.707 Base-Backbone interact. energy: -1.320 local terms energy: -135.888568 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -186.641708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641708 (E_RNA) where: Base-Base interactions energy: -47.186 where: short stacking energy: -47.325 Base-Backbone interact. energy: -0.482 local terms energy: -138.974155 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: 6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -728.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.833771 (E_RNA) where: Base-Base interactions energy: -499.098 where: short stacking energy: -221.716 Base-Backbone interact. energy: 0.063 local terms energy: -229.798887 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -710.976722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.976722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.976722 (E_RNA) where: Base-Base interactions energy: -482.782 where: short stacking energy: -204.447 Base-Backbone interact. energy: 0.636 local terms energy: -228.830098 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -59.173 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -663.942430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.942430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.942430 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -185.290 Base-Backbone interact. energy: -0.545 local terms energy: -225.196681 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -658.012296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.012296 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -187.014 Base-Backbone interact. energy: 0.884 local terms energy: -215.907759 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -566.239454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239454 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -156.022 Base-Backbone interact. energy: 5.539 local terms energy: -172.910630 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -29.768 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -453.395474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.395474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395474 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -110.917 Base-Backbone interact. energy: -1.153 local terms energy: -183.509955 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -400.855201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.855201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.855201 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.850 local terms energy: -156.833783 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -12.293 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -272.473788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.473788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473788 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -90.260 Base-Backbone interact. energy: -1.677 local terms energy: -121.720085 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -243.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.555192 (E_RNA) where: Base-Base interactions energy: -105.626 where: short stacking energy: -56.805 Base-Backbone interact. energy: -1.384 local terms energy: -136.545021 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -271.623865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.623865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.623865 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -71.187 Base-Backbone interact. energy: 0.917 local terms energy: -125.799442 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -728.595805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.595805 (E_RNA) where: Base-Base interactions energy: -485.192 where: short stacking energy: -209.116 Base-Backbone interact. energy: -0.649 local terms energy: -242.755147 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -63.293 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -680.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680593 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.322 local terms energy: -228.340044 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -672.023831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.023831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.023831 (E_RNA) where: Base-Base interactions energy: -450.799 where: short stacking energy: -197.104 Base-Backbone interact. energy: -1.188 local terms energy: -220.035897 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -664.287950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.287950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.287950 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.051 local terms energy: -210.413613 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -54.052 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: 343 Temperature: 1.100000 Total energy: -551.547161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547161 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.182 local terms energy: -200.067625 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -38.173 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: 343 Temperature: 1.150000 Total energy: -442.448295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.448295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.448295 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.568 local terms energy: -182.720244 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -429.147795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.147795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147795 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.211 local terms energy: -160.136302 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -19.720 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -268.968820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.968820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.968820 (E_RNA) where: Base-Base interactions energy: -130.825 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.923 local terms energy: -137.220530 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -15.546 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -239.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456736 (E_RNA) where: Base-Base interactions energy: -120.831 where: short stacking energy: -56.301 Base-Backbone interact. energy: -1.138 local terms energy: -117.488038 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: 14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -201.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.213338 (E_RNA) where: Base-Base interactions energy: -57.407 where: short stacking energy: -51.819 Base-Backbone interact. energy: -2.103 local terms energy: -141.703289 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.407 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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -721.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.733539 (E_RNA) where: Base-Base interactions energy: -489.522 where: short stacking energy: -204.968 Base-Backbone interact. energy: -0.244 local terms energy: -231.967916 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -29.466 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: 344 Temperature: 0.950000 Total energy: -671.274018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.274018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.274018 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -190.770 Base-Backbone interact. energy: -1.612 local terms energy: -224.616928 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -654.365463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.365463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.365463 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -197.117 Base-Backbone interact. energy: -0.274 local terms energy: -221.887744 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -56.745 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -673.098759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.098759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.098759 (E_RNA) where: Base-Base interactions energy: -451.526 where: short stacking energy: -190.632 Base-Backbone interact. energy: -1.096 local terms energy: -220.476653 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -565.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824354 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -155.955 Base-Backbone interact. energy: -1.275 local terms energy: -186.968333 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -36.506 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -458.645215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.645215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645215 (E_RNA) where: Base-Base interactions energy: -297.494 where: short stacking energy: -134.268 Base-Backbone interact. energy: -1.421 local terms energy: -159.729795 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -26.719 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -439.202634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202634 (E_RNA) where: Base-Base interactions energy: -277.294 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.946 local terms energy: -160.962944 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -25.442 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -317.891047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.891047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.891047 (E_RNA) where: Base-Base interactions energy: -148.835 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.337 local terms energy: -168.719843 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -218.517076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.517076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.517076 (E_RNA) where: Base-Base interactions energy: -86.329 where: short stacking energy: -54.012 Base-Backbone interact. energy: -3.384 local terms energy: -128.804068 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -231.031771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031771 (E_RNA) where: Base-Base interactions energy: -93.530 where: short stacking energy: -76.125 Base-Backbone interact. energy: -0.281 local terms energy: -137.219910 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -734.225937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.225937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.225937 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -204.463 Base-Backbone interact. energy: -1.413 local terms energy: -246.041900 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -680.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.623418 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.625 local terms energy: -234.615386 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -55.984 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -685.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.213040 (E_RNA) where: Base-Base interactions energy: -443.876 where: short stacking energy: -185.817 Base-Backbone interact. energy: -2.075 local terms energy: -239.261862 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -34.897 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -669.581203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.581203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.581203 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -182.871 Base-Backbone interact. energy: -2.818 local terms energy: -231.532189 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -57.648 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -592.696873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696873 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.378 local terms energy: -181.976849 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.811 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -416.170034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.170034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.170034 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.459 local terms energy: -157.993095 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -442.403128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403128 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -92.707 Base-Backbone interact. energy: -1.084 local terms energy: -175.258157 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -331.564023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564023 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.242 local terms energy: -143.121149 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -203.676510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.676510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.676510 (E_RNA) where: Base-Base interactions energy: -83.057 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.353 local terms energy: -120.267110 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: 5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -198.725635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.725635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.725635 (E_RNA) where: Base-Base interactions energy: -66.223 where: short stacking energy: -65.548 Base-Backbone interact. energy: 2.816 local terms energy: -135.317895 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -736.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.852218 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -205.950 Base-Backbone interact. energy: 0.612 local terms energy: -241.914737 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -64.474 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -678.315371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.315371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.315371 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -195.799 Base-Backbone interact. energy: 0.198 local terms energy: -223.519964 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -672.441000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.441000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.441000 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -191.228 Base-Backbone interact. energy: -0.240 local terms energy: -224.622671 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -649.570270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.570270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.570270 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.706 local terms energy: -210.839651 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -25.242 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160138 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -158.558 Base-Backbone interact. energy: -1.245 local terms energy: -184.619096 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -38.834 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: 346 Temperature: 1.150000 Total energy: -385.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.934674 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.031 local terms energy: -169.345939 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -408.637575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.637575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.637575 (E_RNA) where: Base-Base interactions energy: -245.029 where: short stacking energy: -108.978 Base-Backbone interact. energy: 0.651 local terms energy: -164.259873 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -309.974147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.974147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.974147 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -84.857 Base-Backbone interact. energy: -1.113 local terms energy: -162.144794 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -5.660 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -210.128922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.128922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.128922 (E_RNA) where: Base-Base interactions energy: -70.476 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.342 local terms energy: -139.310705 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -199.299160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299160 (E_RNA) where: Base-Base interactions energy: -63.930 where: short stacking energy: -52.634 Base-Backbone interact. energy: -1.578 local terms energy: -133.790603 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -738.826226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.826226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.826226 (E_RNA) where: Base-Base interactions energy: -505.178 where: short stacking energy: -213.932 Base-Backbone interact. energy: -0.321 local terms energy: -233.327094 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -698.210621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.210621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.210621 (E_RNA) where: Base-Base interactions energy: -462.155 where: short stacking energy: -188.104 Base-Backbone interact. energy: -0.600 local terms energy: -235.456476 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -61.771 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -677.620755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.620755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.620755 (E_RNA) where: Base-Base interactions energy: -462.509 where: short stacking energy: -198.643 Base-Backbone interact. energy: -1.818 local terms energy: -213.294080 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -54.171 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -653.477881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.477881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.477881 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -195.902 Base-Backbone interact. energy: -0.912 local terms energy: -211.391743 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.331112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331112 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.417 local terms energy: -186.355351 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.028 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -423.616578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.616578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.616578 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -118.099 Base-Backbone interact. energy: 1.669 local terms energy: -182.770854 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -365.089204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.089204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.089204 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.032 local terms energy: -152.586738 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -14.700 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -322.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.032174 (E_RNA) where: Base-Base interactions energy: -162.815 where: short stacking energy: -87.342 Base-Backbone interact. energy: 0.473 local terms energy: -159.689914 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -20.230 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -194.069432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.069432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069432 (E_RNA) where: Base-Base interactions energy: -63.974 where: short stacking energy: -55.693 Base-Backbone interact. energy: -1.158 local terms energy: -128.937693 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: 6.084 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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -203.259846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.259846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.259846 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.687 local terms energy: -123.582329 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: 5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -731.855591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.855591 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -215.257 Base-Backbone interact. energy: -0.142 local terms energy: -248.360734 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -690.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910422 (E_RNA) where: Base-Base interactions energy: -454.834 where: short stacking energy: -199.329 Base-Backbone interact. energy: -0.375 local terms energy: -235.700976 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -681.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.456722 (E_RNA) where: Base-Base interactions energy: -456.977 where: short stacking energy: -192.784 Base-Backbone interact. energy: -0.943 local terms energy: -223.537194 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.404 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -652.721723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.721723 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -202.651 Base-Backbone interact. energy: -0.868 local terms energy: -209.638265 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -582.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483374 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.724 local terms energy: -201.154044 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -477.568104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.568104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568104 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -136.085 Base-Backbone interact. energy: -1.824 local terms energy: -164.567351 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -22.721 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -321.543506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543506 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.552 local terms energy: -155.820932 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -15.109 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -367.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457688 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -101.585 Base-Backbone interact. energy: -1.075 local terms energy: -170.915252 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -23.192 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -199.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.423592 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -61.359 Base-Backbone interact. energy: 2.080 local terms energy: -122.275175 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -3.093 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -208.128369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.128369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128369 (E_RNA) where: Base-Base interactions energy: -82.516 where: short stacking energy: -57.510 Base-Backbone interact. energy: 2.133 local terms energy: -127.745971 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: 3.692 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -739.535131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.535131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.535131 (E_RNA) where: Base-Base interactions energy: -505.161 where: short stacking energy: -214.118 Base-Backbone interact. energy: -0.858 local terms energy: -233.515557 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -68.721 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -702.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.771600 (E_RNA) where: Base-Base interactions energy: -472.556 where: short stacking energy: -201.296 Base-Backbone interact. energy: -1.856 local terms energy: -228.359276 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -671.414440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.414440 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.261 local terms energy: -220.193436 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.527 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -663.276987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.276987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.276987 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -192.979 Base-Backbone interact. energy: 3.145 local terms energy: -221.372274 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -583.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764728 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.593 local terms energy: -203.483991 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -54.227 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -429.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609529 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.361 local terms energy: -165.538788 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -329.685702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685702 (E_RNA) where: Base-Base interactions energy: -172.305 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.898 local terms energy: -156.482507 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -361.413116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.413116 (E_RNA) where: Base-Base interactions energy: -224.259 where: short stacking energy: -99.773 Base-Backbone interact. energy: 5.635 local terms energy: -142.789738 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -208.135102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135102 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -60.490 Base-Backbone interact. energy: -1.674 local terms energy: -133.687718 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -187.587957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587957 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.990 local terms energy: -134.171318 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -743.525456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.525456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.525456 (E_RNA) where: Base-Base interactions energy: -502.903 where: short stacking energy: -218.200 Base-Backbone interact. energy: -1.047 local terms energy: -239.575654 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -63.715 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: 350 Temperature: 0.950000 Total energy: -696.269118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.269118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269118 (E_RNA) where: Base-Base interactions energy: -468.771 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.361 local terms energy: -227.136733 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -667.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.041595 (E_RNA) where: Base-Base interactions energy: -464.639 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.740 local terms energy: -201.663445 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -653.336719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.336719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.336719 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -177.264 Base-Backbone interact. energy: 1.417 local terms energy: -226.114608 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -611.253607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253607 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.809 local terms energy: -214.881179 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -417.572597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.572597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.572597 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.207 local terms energy: -177.412541 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -362.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581213 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -105.212 Base-Backbone interact. energy: -2.538 local terms energy: -153.775023 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -277.099488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.099488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.099488 (E_RNA) where: Base-Base interactions energy: -137.353 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.302 local terms energy: -139.444136 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -205.048975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.048975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.048975 (E_RNA) where: Base-Base interactions energy: -72.602 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.805 local terms energy: -131.642127 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: 10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -184.920672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.920672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.920672 (E_RNA) where: Base-Base interactions energy: -57.207 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.855 local terms energy: -126.858896 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: 11.766 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -731.401143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.401143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.401143 (E_RNA) where: Base-Base interactions energy: -498.453 where: short stacking energy: -206.297 Base-Backbone interact. energy: -0.872 local terms energy: -232.076667 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -63.596 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -691.821191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.821191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.821191 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -210.619 Base-Backbone interact. energy: -0.448 local terms energy: -218.976237 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -63.929 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -664.764270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.764270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.764270 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -188.642 Base-Backbone interact. energy: -0.762 local terms energy: -225.525983 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -59.751 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -622.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.499094 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -197.611 Base-Backbone interact. energy: 1.222 local terms energy: -217.307771 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -640.612260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.612260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612260 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -176.688 Base-Backbone interact. energy: 3.805 local terms energy: -229.672382 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -402.430654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.430654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.430654 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.461 local terms energy: -175.626688 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -366.328600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.328600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.328600 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -99.873 Base-Backbone interact. energy: 0.428 local terms energy: -164.741554 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -284.719816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.719816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719816 (E_RNA) where: Base-Base interactions energy: -148.007 where: short stacking energy: -80.130 Base-Backbone interact. energy: 2.030 local terms energy: -138.743441 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -196.099296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.099296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.099296 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -56.903 Base-Backbone interact. energy: 1.407 local terms energy: -125.496282 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: 3.647 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -183.334627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.334627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.334627 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -38.817 Base-Backbone interact. energy: 0.632 local terms energy: -136.880177 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: 7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -738.618537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.618537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.618537 (E_RNA) where: Base-Base interactions energy: -491.539 where: short stacking energy: -195.611 Base-Backbone interact. energy: 1.577 local terms energy: -248.656046 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -66.370 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: 352 Temperature: 0.950000 Total energy: -681.560719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.560719 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -200.228 Base-Backbone interact. energy: 0.625 local terms energy: -230.478763 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -679.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.931237 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -184.564 Base-Backbone interact. energy: 0.221 local terms energy: -224.901763 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -56.632 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: 352 Temperature: 1.050000 Total energy: -625.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.367038 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -187.737 Base-Backbone interact. energy: -1.425 local terms energy: -223.304104 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -626.896031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.896031 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.805 local terms energy: -207.574897 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -422.362780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.362780 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -122.071 Base-Backbone interact. energy: 2.968 local terms energy: -175.264276 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -376.535611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.535611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.535611 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.226 local terms energy: -168.684196 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -272.865350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865350 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -83.836 Base-Backbone interact. energy: -1.630 local terms energy: -141.810425 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -202.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422701 (E_RNA) where: Base-Base interactions energy: -68.591 where: short stacking energy: -50.067 Base-Backbone interact. energy: -0.964 local terms energy: -132.867253 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: 6.481 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -189.446330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.446330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.446330 (E_RNA) where: Base-Base interactions energy: -59.791 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.628 local terms energy: -129.027361 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: 4.394 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -730.769642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.769642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.769642 (E_RNA) where: Base-Base interactions energy: -479.519 where: short stacking energy: -216.766 Base-Backbone interact. energy: -0.214 local terms energy: -251.036543 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -69.324 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -696.971985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.971985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.971985 (E_RNA) where: Base-Base interactions energy: -462.760 where: short stacking energy: -206.352 Base-Backbone interact. energy: -1.996 local terms energy: -232.216346 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -63.270 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -682.387964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.387964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.387964 (E_RNA) where: Base-Base interactions energy: -447.089 where: short stacking energy: -181.094 Base-Backbone interact. energy: -1.124 local terms energy: -234.175366 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -659.156151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.156151 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -193.759 Base-Backbone interact. energy: -0.950 local terms energy: -218.549414 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -575.242977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.242977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242977 (E_RNA) where: Base-Base interactions energy: -375.806 where: short stacking energy: -161.565 Base-Backbone interact. energy: 0.554 local terms energy: -199.990199 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -424.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.181390 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -124.747 Base-Backbone interact. energy: -1.277 local terms energy: -163.221975 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -21.029 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -375.165244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.165244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.165244 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.605 local terms energy: -163.707999 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -219.090233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.090233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.090233 (E_RNA) where: Base-Base interactions energy: -69.678 where: short stacking energy: -59.931 Base-Backbone interact. energy: 0.154 local terms energy: -149.566018 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -254.945880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.945880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.945880 (E_RNA) where: Base-Base interactions energy: -107.784 where: short stacking energy: -60.885 Base-Backbone interact. energy: -1.212 local terms energy: -145.949844 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -26.746 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -188.221409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.221409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.221409 (E_RNA) where: Base-Base interactions energy: -81.976 where: short stacking energy: -39.488 Base-Backbone interact. energy: 0.529 local terms energy: -106.774304 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -719.956188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.956188 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -213.617 Base-Backbone interact. energy: -2.310 local terms energy: -238.625405 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -695.449964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.449964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.449964 (E_RNA) where: Base-Base interactions energy: -458.985 where: short stacking energy: -202.798 Base-Backbone interact. energy: 3.081 local terms energy: -239.545594 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -671.098723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.098723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.098723 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.544 local terms energy: -222.247276 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -54.505 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -683.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.392625 (E_RNA) where: Base-Base interactions energy: -470.378 where: short stacking energy: -206.984 Base-Backbone interact. energy: -2.131 local terms energy: -210.884138 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -592.956325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956325 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -160.548 Base-Backbone interact. energy: 3.480 local terms energy: -210.240601 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -47.813 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -405.778317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.778317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.778317 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.341 local terms energy: -176.677189 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -19.810 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -401.685722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.685722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.685722 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -100.424 Base-Backbone interact. energy: -2.004 local terms energy: -137.598399 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -211.611011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.611011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.611011 (E_RNA) where: Base-Base interactions energy: -59.478 where: short stacking energy: -52.483 Base-Backbone interact. energy: 0.869 local terms energy: -153.001581 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -243.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.049121 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.596 local terms energy: -126.434881 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -193.195779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.195779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.195779 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -44.102 Base-Backbone interact. energy: -3.543 local terms energy: -115.122460 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -749.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.488644 (E_RNA) where: Base-Base interactions energy: -509.979 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.955 local terms energy: -238.555508 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -698.746319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.746319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.746319 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -197.824 Base-Backbone interact. energy: -0.973 local terms energy: -225.934652 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -662.733130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.733130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.733130 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -201.727 Base-Backbone interact. energy: -0.257 local terms energy: -219.177851 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -55.870 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -691.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923695 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -198.126 Base-Backbone interact. energy: -1.535 local terms energy: -220.097455 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -56.936 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: 355 Temperature: 1.100000 Total energy: -568.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657120 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.366 local terms energy: -201.997399 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -448.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.121874 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -116.322 Base-Backbone interact. energy: -0.389 local terms energy: -182.991746 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -405.096317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.096317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096317 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -129.385 Base-Backbone interact. energy: -1.735 local terms energy: -170.641031 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -23.152 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -244.960909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.960909 (E_RNA) where: Base-Base interactions energy: -129.337 where: short stacking energy: -80.821 Base-Backbone interact. energy: 1.372 local terms energy: -116.995397 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -201.960590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.960590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.960590 (E_RNA) where: Base-Base interactions energy: -74.720 where: short stacking energy: -50.541 Base-Backbone interact. energy: 2.228 local terms energy: -129.468357 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: 8.070 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -229.898603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.898603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.898603 (E_RNA) where: Base-Base interactions energy: -105.547 where: short stacking energy: -62.179 Base-Backbone interact. energy: 0.292 local terms energy: -124.643798 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -18.926 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -740.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.332792 (E_RNA) where: Base-Base interactions energy: -489.049 where: short stacking energy: -203.415 Base-Backbone interact. energy: -0.845 local terms energy: -250.439116 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -696.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453286 (E_RNA) where: Base-Base interactions energy: -463.145 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.598 local terms energy: -232.710277 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -683.989247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.989247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.989247 (E_RNA) where: Base-Base interactions energy: -455.068 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.586 local terms energy: -228.335387 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -657.438032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.438032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.438032 (E_RNA) where: Base-Base interactions energy: -450.863 where: short stacking energy: -192.822 Base-Backbone interact. energy: -1.257 local terms energy: -205.317634 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -595.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688971 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -167.951 Base-Backbone interact. energy: 0.019 local terms energy: -201.232473 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -53.199 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -433.810239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.810239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.810239 (E_RNA) where: Base-Base interactions energy: -252.921 where: short stacking energy: -129.283 Base-Backbone interact. energy: 1.151 local terms energy: -182.040285 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -386.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697724 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.680 local terms energy: -157.204759 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -281.701466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.701466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.701466 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -75.521 Base-Backbone interact. energy: 0.443 local terms energy: -146.223077 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -255.062605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.062605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.062605 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -75.587 Base-Backbone interact. energy: -1.432 local terms energy: -123.203305 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -216.762549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.762549 (E_RNA) where: Base-Base interactions energy: -82.943 where: short stacking energy: -39.251 Base-Backbone interact. energy: 1.384 local terms energy: -135.204301 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -729.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.860083 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -202.078 Base-Backbone interact. energy: -0.528 local terms energy: -228.806352 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -65.956 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -689.943761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.943761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.943761 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -187.473 Base-Backbone interact. energy: -1.028 local terms energy: -236.526262 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -706.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.839784 (E_RNA) where: Base-Base interactions energy: -481.389 where: short stacking energy: -197.775 Base-Backbone interact. energy: -1.957 local terms energy: -223.493744 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -630.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.111325 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.879 local terms energy: -205.383615 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -568.301051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301051 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.597 local terms energy: -196.988601 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -41.063 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -445.743442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.743442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.743442 (E_RNA) where: Base-Base interactions energy: -274.860 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.426 local terms energy: -170.457217 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -25.557 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -376.477772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.477772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477772 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.141 local terms energy: -177.143599 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -273.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.682348 (E_RNA) where: Base-Base interactions energy: -132.784 where: short stacking energy: -70.196 Base-Backbone interact. energy: -1.447 local terms energy: -139.451366 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -16.595 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -247.438158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438158 (E_RNA) where: Base-Base interactions energy: -105.536 where: short stacking energy: -58.693 Base-Backbone interact. energy: 0.005 local terms energy: -141.906896 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -195.733549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.733549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.733549 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -51.854 Base-Backbone interact. energy: 0.007 local terms energy: -131.677423 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: 4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -736.486487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.486487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.486487 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -207.414 Base-Backbone interact. energy: -0.780 local terms energy: -239.607720 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -67.889 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -689.178789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.178789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.178789 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -186.208 Base-Backbone interact. energy: -1.533 local terms energy: -233.082655 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -56.861 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -717.940962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.940962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940962 (E_RNA) where: Base-Base interactions energy: -474.795 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.239 local terms energy: -241.906622 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -614.471839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.471839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471839 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -171.853 Base-Backbone interact. energy: -1.598 local terms energy: -207.884164 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -600.459656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459656 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.448 local terms energy: -187.942843 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -435.306848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.306848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.306848 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -146.034 Base-Backbone interact. energy: 0.576 local terms energy: -169.663904 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -395.512723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512723 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -109.053 Base-Backbone interact. energy: -1.638 local terms energy: -192.926390 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -362.263800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.263800 (E_RNA) where: Base-Base interactions energy: -222.494 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.433 local terms energy: -139.336459 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -11.441 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -198.692028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.692028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.692028 (E_RNA) where: Base-Base interactions energy: -54.937 where: short stacking energy: -51.072 Base-Backbone interact. energy: 0.559 local terms energy: -144.314292 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -176.336793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.336793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.336793 (E_RNA) where: Base-Base interactions energy: -62.803 where: short stacking energy: -55.535 Base-Backbone interact. energy: 0.234 local terms energy: -113.767823 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: 3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -723.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.429476 (E_RNA) where: Base-Base interactions energy: -478.341 where: short stacking energy: -195.415 Base-Backbone interact. energy: -0.022 local terms energy: -245.067013 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -66.297 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -691.266914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.266914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.266914 (E_RNA) where: Base-Base interactions energy: -469.771 where: short stacking energy: -182.817 Base-Backbone interact. energy: -1.087 local terms energy: -220.408660 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -57.188 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: 359 Temperature: 1.000000 Total energy: -672.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.785279 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -198.787 Base-Backbone interact. energy: 0.005 local terms energy: -224.433119 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -614.107662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107662 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.481 local terms energy: -205.050177 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -36.403 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -597.639311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639311 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -167.072 Base-Backbone interact. energy: -1.054 local terms energy: -198.892401 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -441.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.565482 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -139.284 Base-Backbone interact. energy: 0.629 local terms energy: -167.563373 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -381.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.456659 (E_RNA) where: Base-Base interactions energy: -214.706 where: short stacking energy: -117.781 Base-Backbone interact. energy: 0.335 local terms energy: -167.086056 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.519 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -296.444249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444249 (E_RNA) where: Base-Base interactions energy: -146.130 where: short stacking energy: -87.146 Base-Backbone interact. energy: -2.631 local terms energy: -147.683108 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -218.833120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.833120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.833120 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.099 local terms energy: -129.570703 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: 8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -214.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.579351 (E_RNA) where: Base-Base interactions energy: -81.088 where: short stacking energy: -75.157 Base-Backbone interact. energy: -2.208 local terms energy: -131.282511 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.549 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -715.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.370838 (E_RNA) where: Base-Base interactions energy: -474.959 where: short stacking energy: -207.879 Base-Backbone interact. energy: -0.555 local terms energy: -239.856932 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -59.033 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -705.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.468735 (E_RNA) where: Base-Base interactions energy: -476.583 where: short stacking energy: -195.803 Base-Backbone interact. energy: -0.967 local terms energy: -227.918994 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -674.147289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.147289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.147289 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.940 local terms energy: -238.707562 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -63.719 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: 360 Temperature: 1.050000 Total energy: -606.305269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305269 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -177.467 Base-Backbone interact. energy: 2.210 local terms energy: -196.257716 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -578.490975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490975 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -156.678 Base-Backbone interact. energy: -1.957 local terms energy: -200.900716 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -450.807529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.807529 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.468 local terms energy: -169.336263 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -400.441099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.441099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.441099 (E_RNA) where: Base-Base interactions energy: -219.831 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.472 local terms energy: -180.137886 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -256.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.656750 (E_RNA) where: Base-Base interactions energy: -106.418 where: short stacking energy: -72.904 Base-Backbone interact. energy: 1.670 local terms energy: -151.908835 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -204.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868088 (E_RNA) where: Base-Base interactions energy: -77.819 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.495 local terms energy: -126.554152 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -225.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561913 (E_RNA) where: Base-Base interactions energy: -117.116 where: short stacking energy: -50.756 Base-Backbone interact. energy: 1.539 local terms energy: -109.985347 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: 12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -733.094872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.094872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094872 (E_RNA) where: Base-Base interactions energy: -496.863 where: short stacking energy: -223.035 Base-Backbone interact. energy: -0.231 local terms energy: -236.001091 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -720.484261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484261 (E_RNA) where: Base-Base interactions energy: -482.303 where: short stacking energy: -195.793 Base-Backbone interact. energy: -0.673 local terms energy: -237.508079 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -32.741 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -670.540341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.540341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.540341 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -192.575 Base-Backbone interact. energy: 0.411 local terms energy: -227.361893 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -53.954 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -620.149199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.149199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.149199 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -170.434 Base-Backbone interact. energy: -2.288 local terms energy: -203.601096 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -610.859115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.859115 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -172.717 Base-Backbone interact. energy: 1.565 local terms energy: -212.922899 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -489.381951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.381951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381951 (E_RNA) where: Base-Base interactions energy: -318.828 where: short stacking energy: -127.782 Base-Backbone interact. energy: 8.912 local terms energy: -179.466404 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -31.482 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -381.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355094 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.672 local terms energy: -160.479604 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -233.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711584 (E_RNA) where: Base-Base interactions energy: -88.567 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.634 local terms energy: -144.510877 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -215.458874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458874 (E_RNA) where: Base-Base interactions energy: -62.005 where: short stacking energy: -45.327 Base-Backbone interact. energy: 0.272 local terms energy: -153.726065 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -214.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.108356 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -75.525 Base-Backbone interact. energy: 0.220 local terms energy: -123.357486 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -742.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.131333 (E_RNA) where: Base-Base interactions energy: -488.264 where: short stacking energy: -196.780 Base-Backbone interact. energy: -2.627 local terms energy: -251.239759 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -65.011 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -725.460401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.460401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.460401 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.699 local terms energy: -245.944875 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -623.734529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734529 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -178.791 Base-Backbone interact. energy: -0.397 local terms energy: -211.722904 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -649.795139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.795139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.795139 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -176.480 Base-Backbone interact. energy: -1.091 local terms energy: -230.583603 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -617.845026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.845026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.845026 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -188.468 Base-Backbone interact. energy: 1.710 local terms energy: -203.808159 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -420.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.797503 (E_RNA) where: Base-Base interactions energy: -272.985 where: short stacking energy: -104.998 Base-Backbone interact. energy: 2.963 local terms energy: -150.775062 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -20.308 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: 362 Temperature: 1.200000 Total energy: -389.245905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.245905 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.308 local terms energy: -171.664647 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -225.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.781425 (E_RNA) where: Base-Base interactions energy: -79.442 where: short stacking energy: -56.471 Base-Backbone interact. energy: -1.238 local terms energy: -145.100852 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -28.318 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -197.966715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.966715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.966715 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.826 local terms energy: -145.687964 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -21.720 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -188.499143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.499143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.499143 (E_RNA) where: Base-Base interactions energy: -57.583 where: short stacking energy: -51.576 Base-Backbone interact. energy: -1.450 local terms energy: -129.465881 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -740.217775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.217775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.217775 (E_RNA) where: Base-Base interactions energy: -504.848 where: short stacking energy: -206.290 Base-Backbone interact. energy: 1.974 local terms energy: -237.343903 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -711.533149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.533149 (E_RNA) where: Base-Base interactions energy: -484.432 where: short stacking energy: -191.975 Base-Backbone interact. energy: 0.817 local terms energy: -227.917648 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -55.867 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -641.934737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.934737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.934737 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -190.057 Base-Backbone interact. energy: -0.309 local terms energy: -218.248837 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -637.073850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.073850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.073850 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -195.051 Base-Backbone interact. energy: 0.950 local terms energy: -216.573473 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -606.229707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229707 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -183.662 Base-Backbone interact. energy: 1.980 local terms energy: -207.662036 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -391.912141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912141 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -122.766 Base-Backbone interact. energy: 0.130 local terms energy: -168.929299 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -417.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055799 (E_RNA) where: Base-Base interactions energy: -266.588 where: short stacking energy: -102.625 Base-Backbone interact. energy: -1.579 local terms energy: -148.888406 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -221.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.716439 (E_RNA) where: Base-Base interactions energy: -97.478 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.735 local terms energy: -123.502748 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -208.193047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.193047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.193047 (E_RNA) where: Base-Base interactions energy: -79.069 where: short stacking energy: -55.286 Base-Backbone interact. energy: -2.517 local terms energy: -126.606908 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -201.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.446500 (E_RNA) where: Base-Base interactions energy: -71.247 where: short stacking energy: -67.351 Base-Backbone interact. energy: 0.223 local terms energy: -130.423272 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -3.158 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -746.288423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.288423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.288423 (E_RNA) where: Base-Base interactions energy: -516.284 where: short stacking energy: -202.413 Base-Backbone interact. energy: 0.915 local terms energy: -230.919424 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -713.940698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.940698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.940698 (E_RNA) where: Base-Base interactions energy: -470.343 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.050 local terms energy: -243.547367 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -680.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.230801 (E_RNA) where: Base-Base interactions energy: -458.228 where: short stacking energy: -189.801 Base-Backbone interact. energy: -1.736 local terms energy: -220.266684 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -651.016526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.016526 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -193.825 Base-Backbone interact. energy: -0.937 local terms energy: -219.741750 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -57.382 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -606.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450186 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -191.189 Base-Backbone interact. energy: 0.049 local terms energy: -197.603730 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -370.798584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.798584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798584 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.677 local terms energy: -173.892978 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -21.759 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -431.072505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.072505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.072505 (E_RNA) where: Base-Base interactions energy: -276.493 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.847 local terms energy: -153.732896 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -209.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.680770 (E_RNA) where: Base-Base interactions energy: -60.482 where: short stacking energy: -61.728 Base-Backbone interact. energy: -1.012 local terms energy: -148.186532 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -5.617 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -216.142270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142270 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -46.586 Base-Backbone interact. energy: -2.203 local terms energy: -149.407719 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -192.049900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.049900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.049900 (E_RNA) where: Base-Base interactions energy: -55.307 where: short stacking energy: -45.233 Base-Backbone interact. energy: 0.521 local terms energy: -137.263854 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -728.961046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.961046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.961046 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -203.831 Base-Backbone interact. energy: -1.128 local terms energy: -238.457101 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -56.615 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -699.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.840229 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -217.804 Base-Backbone interact. energy: -1.004 local terms energy: -227.028735 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -673.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.593632 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -185.608 Base-Backbone interact. energy: -0.172 local terms energy: -218.533423 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -626.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.239319 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -177.337 Base-Backbone interact. energy: 2.200 local terms energy: -217.446754 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -617.612210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.612210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.612210 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -169.350 Base-Backbone interact. energy: -1.137 local terms energy: -213.571306 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -455.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977816 (E_RNA) where: Base-Base interactions energy: -276.926 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.523 local terms energy: -178.528521 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -27.428 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -380.095797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.095797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.095797 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.693 local terms energy: -144.699773 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -257.813222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.813222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.813222 (E_RNA) where: Base-Base interactions energy: -99.769 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.742 local terms energy: -157.302125 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -13.406 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -260.600967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.600967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.600967 (E_RNA) where: Base-Base interactions energy: -134.482 where: short stacking energy: -77.698 Base-Backbone interact. energy: 0.028 local terms energy: -126.147104 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -200.183197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.183197 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -66.285 Base-Backbone interact. energy: 3.953 local terms energy: -121.950359 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -726.208427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.208427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.208427 (E_RNA) where: Base-Base interactions energy: -496.269 where: short stacking energy: -191.928 Base-Backbone interact. energy: -1.444 local terms energy: -228.496149 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -718.191316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.191316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.191316 (E_RNA) where: Base-Base interactions energy: -484.797 where: short stacking energy: -220.867 Base-Backbone interact. energy: -0.818 local terms energy: -232.576215 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -644.651493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.651493 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -184.877 Base-Backbone interact. energy: -0.352 local terms energy: -209.232351 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -674.356363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.356363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.356363 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -201.717 Base-Backbone interact. energy: 1.234 local terms energy: -199.159488 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -636.217488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.217488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.217488 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -189.850 Base-Backbone interact. energy: -0.785 local terms energy: -225.072328 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -61.602 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -469.448880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.448880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.448880 (E_RNA) where: Base-Base interactions energy: -286.374 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.866 local terms energy: -182.209242 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -24.526 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -383.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.010942 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -93.083 Base-Backbone interact. energy: -1.245 local terms energy: -147.875624 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -14.108 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -205.749987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.749987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.749987 (E_RNA) where: Base-Base interactions energy: -88.228 where: short stacking energy: -64.545 Base-Backbone interact. energy: 1.851 local terms energy: -119.372876 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -16.923 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -288.660362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.660362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.660362 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -89.296 Base-Backbone interact. energy: -1.229 local terms energy: -148.148874 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -186.517482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.517482 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -50.717 Base-Backbone interact. energy: 2.268 local terms energy: -109.457777 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 5.145 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -713.578364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.578364 (E_RNA) where: Base-Base interactions energy: -498.216 where: short stacking energy: -206.565 Base-Backbone interact. energy: 2.046 local terms energy: -217.407792 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -59.834 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -671.821194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.821194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.821194 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -211.325 Base-Backbone interact. energy: -0.343 local terms energy: -236.982076 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -709.860409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.860409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.860409 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -212.439 Base-Backbone interact. energy: -0.373 local terms energy: -248.578111 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -666.009079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.009079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.009079 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -179.989 Base-Backbone interact. energy: -0.950 local terms energy: -224.937136 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -55.921 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -635.481039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.481039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481039 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -169.347 Base-Backbone interact. energy: 0.681 local terms energy: -222.437054 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -480.956730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.956730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956730 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.407 local terms energy: -197.041945 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -414.743219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743219 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -100.246 Base-Backbone interact. energy: 0.902 local terms energy: -151.739852 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.838 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -275.966697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.966697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.966697 (E_RNA) where: Base-Base interactions energy: -124.423 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.682 local terms energy: -150.861674 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -205.313253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.313253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.313253 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.429 local terms energy: -138.464664 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -183.599882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.599882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.599882 (E_RNA) where: Base-Base interactions energy: -70.958 where: short stacking energy: -61.206 Base-Backbone interact. energy: 2.964 local terms energy: -115.605745 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: 9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -731.101724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.101724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.101724 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -192.110 Base-Backbone interact. energy: -1.321 local terms energy: -242.897722 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -658.113140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.113140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.113140 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -196.029 Base-Backbone interact. energy: -0.450 local terms energy: -219.584167 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -679.459579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.459579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.459579 (E_RNA) where: Base-Base interactions energy: -450.159 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.440 local terms energy: -228.861054 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -56.141 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -691.464013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.464013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.464013 (E_RNA) where: Base-Base interactions energy: -471.442 where: short stacking energy: -205.428 Base-Backbone interact. energy: -0.477 local terms energy: -219.545024 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -64.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -643.102874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.102874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.102874 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -174.766 Base-Backbone interact. energy: 1.755 local terms energy: -214.256447 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -59.129 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -483.458957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458957 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.613 local terms energy: -164.299065 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -20.779 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -376.110578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.110578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110578 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -99.194 Base-Backbone interact. energy: -2.627 local terms energy: -169.105440 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -211.081117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.081117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.081117 (E_RNA) where: Base-Base interactions energy: -92.419 where: short stacking energy: -65.302 Base-Backbone interact. energy: -1.206 local terms energy: -117.456071 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -205.024535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.024535 (E_RNA) where: Base-Base interactions energy: -77.399 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.622 local terms energy: -127.003824 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: 7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -191.614502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.614502 (E_RNA) where: Base-Base interactions energy: -66.984 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.904 local terms energy: -123.727056 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: 11.933 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -740.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.948099 (E_RNA) where: Base-Base interactions energy: -492.567 where: short stacking energy: -204.593 Base-Backbone interact. energy: -4.007 local terms energy: -244.374486 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -64.806 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: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -679.821180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.821180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.821180 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -210.021 Base-Backbone interact. energy: -0.502 local terms energy: -230.751241 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -656.110825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.110825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.110825 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -181.916 Base-Backbone interact. energy: -1.858 local terms energy: -228.745689 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -690.541189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.541189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.541189 (E_RNA) where: Base-Base interactions energy: -462.812 where: short stacking energy: -203.618 Base-Backbone interact. energy: -0.799 local terms energy: -226.930009 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -626.945729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.945729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.945729 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.515 local terms energy: -197.944095 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.582 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -462.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797070 (E_RNA) where: Base-Base interactions energy: -284.236 where: short stacking energy: -122.767 Base-Backbone interact. energy: 3.302 local terms energy: -181.862532 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -30.767 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -385.458776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458776 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -104.199 Base-Backbone interact. energy: 0.664 local terms energy: -145.394102 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -221.536353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.536353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.536353 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -72.813 Base-Backbone interact. energy: -1.458 local terms energy: -131.607389 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -221.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.864875 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -56.500 Base-Backbone interact. energy: 4.617 local terms energy: -150.760987 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -183.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.456352 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -49.969 Base-Backbone interact. energy: 1.589 local terms energy: -119.300192 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: 4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -742.227400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.227400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.227400 (E_RNA) where: Base-Base interactions energy: -503.914 where: short stacking energy: -213.023 Base-Backbone interact. energy: -3.174 local terms energy: -235.139062 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -673.361548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.361548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.361548 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -206.469 Base-Backbone interact. energy: 0.109 local terms energy: -228.338787 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -56.296 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -698.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.891064 (E_RNA) where: Base-Base interactions energy: -469.302 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.542 local terms energy: -229.046930 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -58.249 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -635.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.717645 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -179.435 Base-Backbone interact. energy: -1.934 local terms energy: -208.963075 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -618.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.950571 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -164.889 Base-Backbone interact. energy: -3.336 local terms energy: -206.147723 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -466.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.876458 (E_RNA) where: Base-Base interactions energy: -295.541 where: short stacking energy: -112.308 Base-Backbone interact. energy: -1.212 local terms energy: -170.123281 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -399.411689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.411689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.411689 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.735 local terms energy: -162.162353 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -241.059868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.059868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.059868 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -51.961 Base-Backbone interact. energy: -0.088 local terms energy: -141.679551 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.670 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -199.088816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.088816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.088816 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.862 local terms energy: -136.986735 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -184.648845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.648845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.648845 (E_RNA) where: Base-Base interactions energy: -44.740 where: short stacking energy: -36.485 Base-Backbone interact. energy: 0.870 local terms energy: -140.779045 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: 1.292 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -732.253514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.253514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.253514 (E_RNA) where: Base-Base interactions energy: -486.563 where: short stacking energy: -186.086 Base-Backbone interact. energy: -2.162 local terms energy: -243.529155 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -712.261146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.261146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.261146 (E_RNA) where: Base-Base interactions energy: -476.995 where: short stacking energy: -195.442 Base-Backbone interact. energy: -1.633 local terms energy: -233.633456 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -33.011 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -655.166047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.166047 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -191.955 Base-Backbone interact. energy: 0.391 local terms energy: -215.686320 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -641.575185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575185 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -180.909 Base-Backbone interact. energy: -1.702 local terms energy: -200.845984 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -591.728063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728063 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -144.952 Base-Backbone interact. energy: -1.649 local terms energy: -182.543381 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -426.715083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.715083 (E_RNA) where: Base-Base interactions energy: -255.673 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.506 local terms energy: -170.535686 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -403.963467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963467 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -111.385 Base-Backbone interact. energy: 0.177 local terms energy: -168.531340 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -20.566 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -263.141665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.141665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.141665 (E_RNA) where: Base-Base interactions energy: -114.792 where: short stacking energy: -70.104 Base-Backbone interact. energy: 0.245 local terms energy: -148.593995 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -204.454143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.454143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.454143 (E_RNA) where: Base-Base interactions energy: -78.093 where: short stacking energy: -58.572 Base-Backbone interact. energy: -1.735 local terms energy: -124.625881 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: 8.378 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -198.685790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.685790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.685790 (E_RNA) where: Base-Base interactions energy: -72.139 where: short stacking energy: -55.515 Base-Backbone interact. energy: 0.987 local terms energy: -127.533348 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: 10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -720.270983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.270983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.270983 (E_RNA) where: Base-Base interactions energy: -488.012 where: short stacking energy: -192.723 Base-Backbone interact. energy: -1.047 local terms energy: -231.212625 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -718.125540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.125540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.125540 (E_RNA) where: Base-Base interactions energy: -493.793 where: short stacking energy: -207.105 Base-Backbone interact. energy: -0.074 local terms energy: -224.258696 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -55.388 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -664.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.973776 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -184.918 Base-Backbone interact. energy: 0.729 local terms energy: -222.904391 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -648.712577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.712577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.712577 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -180.579 Base-Backbone interact. energy: -1.120 local terms energy: -202.880103 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -625.214831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.214831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214831 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -165.152 Base-Backbone interact. energy: -1.985 local terms energy: -202.009473 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -435.227943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.227943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.227943 (E_RNA) where: Base-Base interactions energy: -256.701 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.579 local terms energy: -177.947700 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -410.727006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.727006 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -109.032 Base-Backbone interact. energy: -2.056 local terms energy: -167.784865 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -235.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.862812 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -51.127 Base-Backbone interact. energy: 4.118 local terms energy: -126.677273 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: 3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -202.457787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.457787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.457787 (E_RNA) where: Base-Base interactions energy: -71.238 where: short stacking energy: -53.913 Base-Backbone interact. energy: -0.762 local terms energy: -130.457531 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -26.761 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -189.110663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.110663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.110663 (E_RNA) where: Base-Base interactions energy: -52.260 where: short stacking energy: -47.173 Base-Backbone interact. energy: -0.447 local terms energy: -136.403185 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -3.176 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: 373 Temperature: 0.900000 Total energy: -723.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.685752 (E_RNA) where: Base-Base interactions energy: -496.516 where: short stacking energy: -191.707 Base-Backbone interact. energy: -3.734 local terms energy: -223.436266 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -56.190 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: 373 Temperature: 0.950000 Total energy: -687.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.744224 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -191.735 Base-Backbone interact. energy: -1.608 local terms energy: -212.380702 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -704.870522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.870522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.870522 (E_RNA) where: Base-Base interactions energy: -464.784 where: short stacking energy: -205.453 Base-Backbone interact. energy: -1.259 local terms energy: -238.827641 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -59.915 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -639.733576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.733576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.733576 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -194.969 Base-Backbone interact. energy: -0.241 local terms energy: -213.750769 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -56.307 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -666.268235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.268235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.268235 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -204.227 Base-Backbone interact. energy: -1.307 local terms energy: -216.539593 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -467.530420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.530420 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -130.971 Base-Backbone interact. energy: 0.070 local terms energy: -195.179528 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -402.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.555128 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -107.798 Base-Backbone interact. energy: 1.561 local terms energy: -166.563991 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -250.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.532149 (E_RNA) where: Base-Base interactions energy: -108.970 where: short stacking energy: -81.536 Base-Backbone interact. energy: 2.241 local terms energy: -143.803082 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -17.909 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -226.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.336049 (E_RNA) where: Base-Base interactions energy: -103.753 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.596 local terms energy: -121.987656 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -204.366497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.366497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.366497 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -40.238 Base-Backbone interact. energy: -2.182 local terms energy: -122.860439 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -712.672509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.672509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.672509 (E_RNA) where: Base-Base interactions energy: -489.301 where: short stacking energy: -210.341 Base-Backbone interact. energy: 0.346 local terms energy: -223.717064 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -55.228 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -710.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.539223 (E_RNA) where: Base-Base interactions energy: -466.699 where: short stacking energy: -195.223 Base-Backbone interact. energy: 0.586 local terms energy: -244.426277 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -687.397900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.397900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.397900 (E_RNA) where: Base-Base interactions energy: -474.222 where: short stacking energy: -201.099 Base-Backbone interact. energy: 2.684 local terms energy: -215.859357 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -55.018 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -642.690210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.690210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690210 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -189.201 Base-Backbone interact. energy: -1.990 local terms energy: -217.250881 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -636.982095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.982095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.982095 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.492 local terms energy: -216.508591 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.302 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -442.318348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.318348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.318348 (E_RNA) where: Base-Base interactions energy: -275.171 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.132 local terms energy: -167.014819 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -349.076609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.076609 (E_RNA) where: Base-Base interactions energy: -189.544 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.225 local terms energy: -159.307761 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -17.071 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -268.371806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371806 (E_RNA) where: Base-Base interactions energy: -129.461 where: short stacking energy: -78.801 Base-Backbone interact. energy: -1.037 local terms energy: -137.873061 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -17.736 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -238.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.027815 (E_RNA) where: Base-Base interactions energy: -101.252 where: short stacking energy: -77.832 Base-Backbone interact. energy: 0.645 local terms energy: -137.420735 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -16.862 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -189.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.300442 (E_RNA) where: Base-Base interactions energy: -50.394 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.647 local terms energy: -138.259459 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: 9.156 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -701.531766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.531766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.531766 (E_RNA) where: Base-Base interactions energy: -485.171 where: short stacking energy: -190.451 Base-Backbone interact. energy: -1.736 local terms energy: -214.625496 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -24.230 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -712.915768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.915768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.915768 (E_RNA) where: Base-Base interactions energy: -492.211 where: short stacking energy: -192.211 Base-Backbone interact. energy: -3.236 local terms energy: -217.468951 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -669.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.502989 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -199.377 Base-Backbone interact. energy: 1.317 local terms energy: -225.594721 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -59.453 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -646.445741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.445741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.445741 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -196.717 Base-Backbone interact. energy: -0.291 local terms energy: -230.647672 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -58.822 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -615.405206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405206 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -186.613 Base-Backbone interact. energy: 1.605 local terms energy: -205.345613 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -451.358310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.358310 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -137.884 Base-Backbone interact. energy: -1.226 local terms energy: -167.940516 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -370.419121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.419121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.419121 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -88.452 Base-Backbone interact. energy: 0.536 local terms energy: -158.670002 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -8.812 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -220.860767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.860767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860767 (E_RNA) where: Base-Base interactions energy: -82.881 where: short stacking energy: -73.099 Base-Backbone interact. energy: 1.048 local terms energy: -139.027670 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -0.399 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -216.042865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.042865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.042865 (E_RNA) where: Base-Base interactions energy: -92.921 where: short stacking energy: -65.608 Base-Backbone interact. energy: 2.289 local terms energy: -125.411466 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -191.015523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.015523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.015523 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -48.413 Base-Backbone interact. energy: 0.257 local terms energy: -135.226485 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -724.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924632 (E_RNA) where: Base-Base interactions energy: -488.908 where: short stacking energy: -202.728 Base-Backbone interact. energy: -1.699 local terms energy: -234.317622 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -702.641547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.641547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.641547 (E_RNA) where: Base-Base interactions energy: -468.314 where: short stacking energy: -197.079 Base-Backbone interact. energy: -1.179 local terms energy: -233.148098 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -685.464700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.464700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.464700 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -182.847 Base-Backbone interact. energy: -1.284 local terms energy: -236.648838 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -619.866988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.866988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.866988 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.413 local terms energy: -211.952199 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -57.618 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: 376 Temperature: 1.100000 Total energy: -608.080336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.080336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080336 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -180.253 Base-Backbone interact. energy: -0.393 local terms energy: -201.158270 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -470.888132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888132 (E_RNA) where: Base-Base interactions energy: -295.784 where: short stacking energy: -115.735 Base-Backbone interact. energy: 1.126 local terms energy: -176.229674 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.595 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -342.450153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.450153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.450153 (E_RNA) where: Base-Base interactions energy: -191.720 where: short stacking energy: -93.864 Base-Backbone interact. energy: -1.229 local terms energy: -149.501419 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -286.983863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.983863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.983863 (E_RNA) where: Base-Base interactions energy: -140.538 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.925 local terms energy: -145.520676 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -204.874369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874369 (E_RNA) where: Base-Base interactions energy: -62.206 where: short stacking energy: -52.037 Base-Backbone interact. energy: -0.572 local terms energy: -142.095839 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -18.251 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -224.641056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641056 (E_RNA) where: Base-Base interactions energy: -96.095 where: short stacking energy: -61.400 Base-Backbone interact. energy: 2.073 local terms energy: -130.619058 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -14.303 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -716.945057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.945057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945057 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -208.628 Base-Backbone interact. energy: -0.883 local terms energy: -222.551517 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -696.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.533646 (E_RNA) where: Base-Base interactions energy: -482.409 where: short stacking energy: -202.064 Base-Backbone interact. energy: 2.373 local terms energy: -216.498004 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -682.105463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.105463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.105463 (E_RNA) where: Base-Base interactions energy: -459.039 where: short stacking energy: -190.207 Base-Backbone interact. energy: -0.124 local terms energy: -222.942062 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -57.378 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: 377 Temperature: 1.050000 Total energy: -626.025796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.025796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.025796 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -196.575 Base-Backbone interact. energy: 0.425 local terms energy: -220.264290 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -610.021802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.021802 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -182.459 Base-Backbone interact. energy: 4.662 local terms energy: -215.471993 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -467.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019167 (E_RNA) where: Base-Base interactions energy: -302.658 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.592 local terms energy: -163.769161 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -375.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906075 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.934 local terms energy: -147.595789 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -271.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.477711 (E_RNA) where: Base-Base interactions energy: -114.359 where: short stacking energy: -70.890 Base-Backbone interact. energy: -0.396 local terms energy: -156.722665 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -202.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.376910 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -50.863 Base-Backbone interact. energy: 0.241 local terms energy: -146.316359 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: 6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -190.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.896243 (E_RNA) where: Base-Base interactions energy: -79.107 where: short stacking energy: -51.201 Base-Backbone interact. energy: -0.461 local terms energy: -111.328533 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: 10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -710.519938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.519938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.519938 (E_RNA) where: Base-Base interactions energy: -481.250 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.901 local terms energy: -228.368516 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -57.790 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -703.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.657199 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -206.225 Base-Backbone interact. energy: -1.063 local terms energy: -229.099845 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -694.240400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.240400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.240400 (E_RNA) where: Base-Base interactions energy: -470.322 where: short stacking energy: -208.767 Base-Backbone interact. energy: -2.351 local terms energy: -221.567519 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -63.428 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -634.362870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.362870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.362870 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.298 local terms energy: -213.164550 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -624.116562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.116562 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -180.628 Base-Backbone interact. energy: 0.721 local terms energy: -204.147036 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -48.081 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -432.799463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.799463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.799463 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -137.210 Base-Backbone interact. energy: 1.119 local terms energy: -186.372438 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -371.664035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.664035 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -104.704 Base-Backbone interact. energy: -1.344 local terms energy: -146.538631 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -269.787213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.787213 (E_RNA) where: Base-Base interactions energy: -118.708 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.663 local terms energy: -150.416480 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: 5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -217.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.546970 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.415 local terms energy: -141.240501 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -223.891460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.891460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.891460 (E_RNA) where: Base-Base interactions energy: -90.966 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.267 local terms energy: -132.658483 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -2.651 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -707.792090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.792090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.792090 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -206.169 Base-Backbone interact. energy: -0.884 local terms energy: -231.278411 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -718.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569370 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -191.939 Base-Backbone interact. energy: -1.481 local terms energy: -229.631807 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -700.192209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.192209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.192209 (E_RNA) where: Base-Base interactions energy: -479.492 where: short stacking energy: -200.658 Base-Backbone interact. energy: 0.064 local terms energy: -220.763935 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -633.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.711136 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -191.460 Base-Backbone interact. energy: 0.176 local terms energy: -218.540915 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -596.804494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804494 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -180.284 Base-Backbone interact. energy: -0.497 local terms energy: -182.996396 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -411.109518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.109518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.109518 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -134.871 Base-Backbone interact. energy: 1.010 local terms energy: -175.178578 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -339.472867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.472867 (E_RNA) where: Base-Base interactions energy: -175.252 where: short stacking energy: -108.175 Base-Backbone interact. energy: 2.633 local terms energy: -166.853831 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -15.126 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -241.779930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.779930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.779930 (E_RNA) where: Base-Base interactions energy: -88.489 where: short stacking energy: -70.677 Base-Backbone interact. energy: -1.328 local terms energy: -151.962710 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -247.431530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.431530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.431530 (E_RNA) where: Base-Base interactions energy: -114.402 where: short stacking energy: -65.096 Base-Backbone interact. energy: 1.122 local terms energy: -134.151180 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -0.168 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -194.194023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.194023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.194023 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -59.793 Base-Backbone interact. energy: 0.434 local terms energy: -121.729808 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -727.885971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.885971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.885971 (E_RNA) where: Base-Base interactions energy: -494.861 where: short stacking energy: -214.359 Base-Backbone interact. energy: -1.203 local terms energy: -231.821744 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -707.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.651492 (E_RNA) where: Base-Base interactions energy: -475.902 where: short stacking energy: -188.363 Base-Backbone interact. energy: 0.786 local terms energy: -232.536388 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -57.925 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -706.870488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870488 (E_RNA) where: Base-Base interactions energy: -465.251 where: short stacking energy: -208.132 Base-Backbone interact. energy: -1.616 local terms energy: -240.003610 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -60.648 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -639.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.814246 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -190.392 Base-Backbone interact. energy: -1.513 local terms energy: -223.770548 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -58.353 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: 380 Temperature: 1.100000 Total energy: -595.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075960 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.443 local terms energy: -196.555260 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -417.303279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.303279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303279 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.913 local terms energy: -176.678600 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -367.050438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050438 (E_RNA) where: Base-Base interactions energy: -200.854 where: short stacking energy: -116.714 Base-Backbone interact. energy: 0.351 local terms energy: -166.547283 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -229.839614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839614 (E_RNA) where: Base-Base interactions energy: -93.273 where: short stacking energy: -72.759 Base-Backbone interact. energy: 3.809 local terms energy: -140.375256 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -212.009375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.009375 (E_RNA) where: Base-Base interactions energy: -84.373 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.247 local terms energy: -127.389734 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -18.516 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -238.696161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.696161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.696161 (E_RNA) where: Base-Base interactions energy: -124.644 where: short stacking energy: -70.106 Base-Backbone interact. energy: 0.497 local terms energy: -114.548488 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -703.651598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.651598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.651598 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.445 local terms energy: -237.628953 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -709.203420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.203420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.203420 (E_RNA) where: Base-Base interactions energy: -484.070 where: short stacking energy: -211.133 Base-Backbone interact. energy: -0.371 local terms energy: -224.761836 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -60.471 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -697.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.199073 (E_RNA) where: Base-Base interactions energy: -483.409 where: short stacking energy: -187.130 Base-Backbone interact. energy: -1.413 local terms energy: -212.377578 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -55.107 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -627.172667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.172667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172667 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -193.593 Base-Backbone interact. energy: -0.302 local terms energy: -201.995282 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -617.016593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.016593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.016593 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -198.003 Base-Backbone interact. energy: -0.600 local terms energy: -196.791481 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -55.134 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: 381 Temperature: 1.150000 Total energy: -379.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.584739 (E_RNA) where: Base-Base interactions energy: -218.460 where: short stacking energy: -96.166 Base-Backbone interact. energy: -1.870 local terms energy: -159.255138 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -14.959 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: 381 Temperature: 1.200000 Total energy: -401.026855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.026855 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -122.322 Base-Backbone interact. energy: 2.643 local terms energy: -176.862528 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -234.453414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.453414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.453414 (E_RNA) where: Base-Base interactions energy: -93.900 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.290 local terms energy: -140.263545 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -234.152772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.152772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.152772 (E_RNA) where: Base-Base interactions energy: -87.029 where: short stacking energy: -67.758 Base-Backbone interact. energy: 1.181 local terms energy: -148.305410 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -222.268653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268653 (E_RNA) where: Base-Base interactions energy: -90.636 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.685 local terms energy: -132.317532 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: 2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -735.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.059993 (E_RNA) where: Base-Base interactions energy: -508.357 where: short stacking energy: -212.211 Base-Backbone interact. energy: 0.086 local terms energy: -226.789112 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -58.886 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -688.510733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.510733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.510733 (E_RNA) where: Base-Base interactions energy: -456.447 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.843 local terms energy: -231.220470 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -62.201 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -676.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549906 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -191.087 Base-Backbone interact. energy: -0.423 local terms energy: -217.718989 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -627.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.239951 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -190.456 Base-Backbone interact. energy: -1.253 local terms energy: -216.830244 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -600.663527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663527 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -176.886 Base-Backbone interact. energy: -1.036 local terms energy: -197.494420 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -442.418710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.418710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.418710 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -121.232 Base-Backbone interact. energy: -1.016 local terms energy: -189.162742 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -435.623474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.623474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.623474 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.164 local terms energy: -170.125403 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -33.865 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -224.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.047411 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.813 local terms energy: -140.809304 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -201.520016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.520016 (E_RNA) where: Base-Base interactions energy: -65.298 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.734 local terms energy: -135.487891 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.436 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -196.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.984674 (E_RNA) where: Base-Base interactions energy: -71.175 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.858 local terms energy: -124.951149 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.502 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -733.502289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.502289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.502289 (E_RNA) where: Base-Base interactions energy: -494.895 where: short stacking energy: -223.499 Base-Backbone interact. energy: -0.599 local terms energy: -238.008388 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -28.917 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -690.156379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.156379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.156379 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -192.782 Base-Backbone interact. energy: -0.237 local terms energy: -223.576503 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -60.256 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -676.746170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.746170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.746170 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -199.476 Base-Backbone interact. energy: 0.470 local terms energy: -229.490909 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -61.502 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -631.215690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.215690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215690 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -186.998 Base-Backbone interact. energy: -1.041 local terms energy: -212.753876 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -52.081 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -590.309584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309584 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -167.295 Base-Backbone interact. energy: 1.398 local terms energy: -192.151999 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -561.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106668 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.353 local terms energy: -192.346534 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -448.899002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899002 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.760 local terms energy: -164.690485 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -237.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.967030 (E_RNA) where: Base-Base interactions energy: -97.543 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.866 local terms energy: -139.558727 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -207.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456352 (E_RNA) where: Base-Base interactions energy: -83.172 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.859 local terms energy: -123.425369 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -188.649837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.649837 (E_RNA) where: Base-Base interactions energy: -50.466 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.705 local terms energy: -137.478663 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -17.610 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -703.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.756263 (E_RNA) where: Base-Base interactions energy: -464.480 where: short stacking energy: -197.754 Base-Backbone interact. energy: -3.313 local terms energy: -235.963062 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -61.633 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -698.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.523825 (E_RNA) where: Base-Base interactions energy: -473.236 where: short stacking energy: -203.034 Base-Backbone interact. energy: 0.888 local terms energy: -226.175654 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -642.800351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.800351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.800351 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -177.745 Base-Backbone interact. energy: 0.103 local terms energy: -213.445386 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -627.324551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.324551 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -200.040 Base-Backbone interact. energy: -0.997 local terms energy: -212.491339 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -627.938988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.938988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.938988 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -190.571 Base-Backbone interact. energy: -1.416 local terms energy: -216.978183 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -590.170473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170473 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -163.809 Base-Backbone interact. energy: 3.191 local terms energy: -210.621138 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -413.544773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.544773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544773 (E_RNA) where: Base-Base interactions energy: -254.499 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.303 local terms energy: -158.742186 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -11.888 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -209.008586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008586 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.417 local terms energy: -149.946466 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -232.515464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.515464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515464 (E_RNA) where: Base-Base interactions energy: -97.296 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.729 local terms energy: -134.490287 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -188.478330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478330 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.036 local terms energy: -120.224607 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -718.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.343983 (E_RNA) where: Base-Base interactions energy: -481.728 where: short stacking energy: -207.172 Base-Backbone interact. energy: -0.404 local terms energy: -236.211962 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -721.011875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.011875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.011875 (E_RNA) where: Base-Base interactions energy: -502.294 where: short stacking energy: -189.368 Base-Backbone interact. energy: -1.366 local terms energy: -217.352362 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -64.280 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -659.091297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.091297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.091297 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -189.871 Base-Backbone interact. energy: 2.085 local terms energy: -218.357837 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -50.654 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -640.078750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.078750 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -187.763 Base-Backbone interact. energy: 2.143 local terms energy: -225.039261 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -53.777 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.406543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406543 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -161.727 Base-Backbone interact. energy: -1.054 local terms energy: -201.710150 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -46.925 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: 385 Temperature: 1.150000 Total energy: -596.778511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778511 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.752 local terms energy: -197.352514 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -51.560 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -421.718407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.718407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.718407 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.505 local terms energy: -165.844705 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -250.617727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617727 (E_RNA) where: Base-Base interactions energy: -116.536 where: short stacking energy: -70.924 Base-Backbone interact. energy: 1.686 local terms energy: -135.767729 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -198.519604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519604 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -55.397 Base-Backbone interact. energy: 2.582 local terms energy: -137.334055 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -190.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092965 (E_RNA) where: Base-Base interactions energy: -71.139 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.365 local terms energy: -118.588619 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: 9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -731.859554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.859554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.859554 (E_RNA) where: Base-Base interactions energy: -506.850 where: short stacking energy: -209.160 Base-Backbone interact. energy: -0.296 local terms energy: -224.713602 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -63.075 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -715.131062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.131062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.131062 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -223.446 Base-Backbone interact. energy: -0.437 local terms energy: -228.318577 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -42.387 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -687.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.473712 (E_RNA) where: Base-Base interactions energy: -473.098 where: short stacking energy: -192.449 Base-Backbone interact. energy: -0.867 local terms energy: -213.508883 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -639.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.483573 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.187 local terms energy: -225.302023 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -620.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.450861 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -170.994 Base-Backbone interact. energy: -1.025 local terms energy: -215.237844 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -577.546214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546214 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.320 local terms energy: -192.744536 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -427.012267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012267 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -114.892 Base-Backbone interact. energy: -0.743 local terms energy: -166.204498 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -25.387 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -279.841148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.841148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.841148 (E_RNA) where: Base-Base interactions energy: -140.690 where: short stacking energy: -90.634 Base-Backbone interact. energy: -1.030 local terms energy: -138.121115 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -208.606436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606436 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -63.363 Base-Backbone interact. energy: 2.981 local terms energy: -133.306077 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -192.087761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.087761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.087761 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.993 local terms energy: -132.375349 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -739.957119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.957119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.957119 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -201.291 Base-Backbone interact. energy: 0.742 local terms energy: -237.881473 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -671.393081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.393081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.393081 (E_RNA) where: Base-Base interactions energy: -449.672 where: short stacking energy: -199.006 Base-Backbone interact. energy: -0.411 local terms energy: -221.310462 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -50.165 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -686.891400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.891400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.891400 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -193.558 Base-Backbone interact. energy: -1.165 local terms energy: -225.697489 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -646.770300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.770300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770300 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -180.916 Base-Backbone interact. energy: 1.784 local terms energy: -233.249958 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -624.102757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.102757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.102757 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -193.131 Base-Backbone interact. energy: 1.044 local terms energy: -209.374340 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -580.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512914 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -158.216 Base-Backbone interact. energy: 0.250 local terms energy: -204.625471 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -56.609 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -356.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.030315 (E_RNA) where: Base-Base interactions energy: -208.007 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.930 local terms energy: -147.093554 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -12.880 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -310.551420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.551420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.551420 (E_RNA) where: Base-Base interactions energy: -162.620 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.274 local terms energy: -147.657242 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -212.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088821 (E_RNA) where: Base-Base interactions energy: -87.200 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.808 local terms energy: -124.080859 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -195.521611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.521611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.521611 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.466 local terms energy: -134.765113 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: 6.721 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -734.798533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.798533 (E_RNA) where: Base-Base interactions energy: -512.572 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.207 local terms energy: -222.018964 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -59.606 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: 388 Temperature: 0.950000 Total energy: -671.078890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.078890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.078890 (E_RNA) where: Base-Base interactions energy: -453.982 where: short stacking energy: -189.668 Base-Backbone interact. energy: -0.498 local terms energy: -216.598737 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -54.101 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -677.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.152271 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -190.766 Base-Backbone interact. energy: -1.051 local terms energy: -240.182716 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -65.051 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: 388 Temperature: 1.050000 Total energy: -615.980369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980369 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -171.661 Base-Backbone interact. energy: 0.486 local terms energy: -209.462694 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -607.255226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.255226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255226 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.238 local terms energy: -221.385832 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -38.754 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -547.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540771 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -155.411 Base-Backbone interact. energy: 0.376 local terms energy: -188.156808 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -365.168621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.168621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.168621 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -90.664 Base-Backbone interact. energy: -1.961 local terms energy: -165.217980 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -240.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.441205 (E_RNA) where: Base-Base interactions energy: -102.057 where: short stacking energy: -57.055 Base-Backbone interact. energy: -0.370 local terms energy: -138.014518 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: 7.549 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -215.649597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.649597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.649597 (E_RNA) where: Base-Base interactions energy: -104.362 where: short stacking energy: -61.700 Base-Backbone interact. energy: 7.466 local terms energy: -118.754004 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: 10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -196.828456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.828456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.828456 (E_RNA) where: Base-Base interactions energy: -74.831 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.500 local terms energy: -121.498011 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: 8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -730.888002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.888002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.888002 (E_RNA) where: Base-Base interactions energy: -510.573 where: short stacking energy: -204.868 Base-Backbone interact. energy: 1.351 local terms energy: -221.665579 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -686.397125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.397125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.397125 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -206.217 Base-Backbone interact. energy: -0.520 local terms energy: -237.342315 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -647.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.845839 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.582 local terms energy: -210.316456 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -641.120906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.120906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.120906 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -206.458 Base-Backbone interact. energy: 1.070 local terms energy: -217.707759 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -57.113 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: 389 Temperature: 1.100000 Total energy: -584.399473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399473 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -160.503 Base-Backbone interact. energy: -2.659 local terms energy: -195.962217 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -559.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096162 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -152.674 Base-Backbone interact. energy: 1.779 local terms energy: -177.895621 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -397.717817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.717817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.717817 (E_RNA) where: Base-Base interactions energy: -222.636 where: short stacking energy: -120.967 Base-Backbone interact. energy: -1.407 local terms energy: -173.674645 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -220.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845147 (E_RNA) where: Base-Base interactions energy: -96.473 where: short stacking energy: -61.799 Base-Backbone interact. energy: -1.093 local terms energy: -123.279591 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -212.454860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.454860 (E_RNA) where: Base-Base interactions energy: -84.590 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.319 local terms energy: -127.546007 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: 0.289 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -186.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.983571 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -50.858 Base-Backbone interact. energy: -1.691 local terms energy: -120.618731 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -707.611072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.611072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.611072 (E_RNA) where: Base-Base interactions energy: -466.860 where: short stacking energy: -188.356 Base-Backbone interact. energy: 0.609 local terms energy: -241.360058 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -63.268 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -685.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.462992 (E_RNA) where: Base-Base interactions energy: -466.113 where: short stacking energy: -194.336 Base-Backbone interact. energy: -0.804 local terms energy: -218.546363 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -59.025 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -664.321558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.321558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.321558 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.123 local terms energy: -242.551775 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -643.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.244841 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -167.303 Base-Backbone interact. energy: 0.484 local terms energy: -219.660153 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -584.358130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358130 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -171.762 Base-Backbone interact. energy: 1.921 local terms energy: -193.778512 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -557.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965470 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -166.163 Base-Backbone interact. energy: 2.775 local terms energy: -181.540447 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -388.985303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985303 (E_RNA) where: Base-Base interactions energy: -232.666 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.345 local terms energy: -155.973549 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.980 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -222.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.497975 (E_RNA) where: Base-Base interactions energy: -88.314 where: short stacking energy: -51.672 Base-Backbone interact. energy: -0.869 local terms energy: -133.314695 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.383 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -205.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.109752 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.390 local terms energy: -128.422272 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -214.558880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.558880 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.542 local terms energy: -124.390022 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -5.475 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -724.985774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.985774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985774 (E_RNA) where: Base-Base interactions energy: -489.227 where: short stacking energy: -211.263 Base-Backbone interact. energy: -1.700 local terms energy: -234.058437 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -31.555 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -706.670289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.670289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.670289 (E_RNA) where: Base-Base interactions energy: -477.145 where: short stacking energy: -190.735 Base-Backbone interact. energy: -0.328 local terms energy: -229.196454 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -39.684 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -671.675964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.675964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.675964 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -223.862 Base-Backbone interact. energy: -0.021 local terms energy: -236.595074 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -632.574273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.574273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.574273 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -172.749 Base-Backbone interact. energy: 0.931 local terms energy: -215.662352 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -50.196 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: 391 Temperature: 1.100000 Total energy: -579.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791226 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -153.486 Base-Backbone interact. energy: -1.810 local terms energy: -200.809496 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -583.345413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345413 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -166.294 Base-Backbone interact. energy: 0.210 local terms energy: -197.721003 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -371.444160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.444160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444160 (E_RNA) where: Base-Base interactions energy: -208.226 where: short stacking energy: -112.211 Base-Backbone interact. energy: -2.878 local terms energy: -160.340206 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -25.128 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -217.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.782955 (E_RNA) where: Base-Base interactions energy: -83.496 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.616 local terms energy: -133.671193 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -230.111459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.111459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.111459 (E_RNA) where: Base-Base interactions energy: -79.751 where: short stacking energy: -62.303 Base-Backbone interact. energy: -0.065 local terms energy: -150.295723 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -201.391934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.391934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.391934 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -58.713 Base-Backbone interact. energy: 0.375 local terms energy: -138.831964 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -721.705830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.705830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.705830 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -194.853 Base-Backbone interact. energy: -2.404 local terms energy: -211.594424 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -719.069343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.069343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.069343 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -204.099 Base-Backbone interact. energy: 0.099 local terms energy: -223.725680 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -57.803 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -684.620444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.620444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.620444 (E_RNA) where: Base-Base interactions energy: -461.821 where: short stacking energy: -211.567 Base-Backbone interact. energy: -0.452 local terms energy: -222.347499 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -613.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586062 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -172.633 Base-Backbone interact. energy: 2.318 local terms energy: -193.324853 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -41.587 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -593.406980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406980 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.430 local terms energy: -209.493527 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -565.588780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588780 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -161.612 Base-Backbone interact. energy: 0.135 local terms energy: -183.673626 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -371.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136995 (E_RNA) where: Base-Base interactions energy: -213.528 where: short stacking energy: -107.612 Base-Backbone interact. energy: -1.233 local terms energy: -156.375921 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -216.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533831 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.563 local terms energy: -145.103843 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -223.304412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.304412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.304412 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -75.771 Base-Backbone interact. energy: -1.020 local terms energy: -130.169228 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -4.038 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -189.341424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.341424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.341424 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -39.549 Base-Backbone interact. energy: -1.017 local terms energy: -131.511683 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 0.078 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -723.952854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.952854 (E_RNA) where: Base-Base interactions energy: -498.801 where: short stacking energy: -200.063 Base-Backbone interact. energy: 0.701 local terms energy: -225.853200 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -736.682267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.682267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.682267 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -218.554 Base-Backbone interact. energy: 0.701 local terms energy: -233.313525 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -60.177 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -676.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.251189 (E_RNA) where: Base-Base interactions energy: -453.643 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.443 local terms energy: -222.165308 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -624.785273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.785273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.785273 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -170.035 Base-Backbone interact. energy: 0.021 local terms energy: -220.599576 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -614.243539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243539 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -181.130 Base-Backbone interact. energy: 0.185 local terms energy: -190.126412 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -555.975372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975372 (E_RNA) where: Base-Base interactions energy: -358.411 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.783 local terms energy: -196.780406 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -47.479 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: 393 Temperature: 1.200000 Total energy: -385.820401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.820401 (E_RNA) where: Base-Base interactions energy: -219.082 where: short stacking energy: -104.733 Base-Backbone interact. energy: 1.478 local terms energy: -168.216775 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -19.598 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -224.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.377335 (E_RNA) where: Base-Base interactions energy: -75.797 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.280 local terms energy: -148.299802 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -29.982 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -201.771023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.771023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.771023 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.783 local terms energy: -124.336150 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -198.055777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.055777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.055777 (E_RNA) where: Base-Base interactions energy: -62.242 where: short stacking energy: -51.205 Base-Backbone interact. energy: 0.875 local terms energy: -136.688266 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -733.409940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.409940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.409940 (E_RNA) where: Base-Base interactions energy: -496.928 where: short stacking energy: -212.785 Base-Backbone interact. energy: -1.212 local terms energy: -235.269324 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -65.599 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -727.911849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.911849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911849 (E_RNA) where: Base-Base interactions energy: -491.471 where: short stacking energy: -203.767 Base-Backbone interact. energy: -0.485 local terms energy: -235.955995 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -716.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.213819 (E_RNA) where: Base-Base interactions energy: -466.117 where: short stacking energy: -215.265 Base-Backbone interact. energy: -0.043 local terms energy: -250.053336 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -602.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160578 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.405 local terms energy: -226.011456 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -606.016910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016910 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.846 local terms energy: -188.454493 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734584 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.751 local terms energy: -200.493497 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -401.099549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.099549 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -103.837 Base-Backbone interact. energy: 0.520 local terms energy: -164.570835 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -213.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.446776 (E_RNA) where: Base-Base interactions energy: -78.168 where: short stacking energy: -51.620 Base-Backbone interact. energy: 0.360 local terms energy: -135.638572 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -189.154097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.154097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.154097 (E_RNA) where: Base-Base interactions energy: -63.799 where: short stacking energy: -30.829 Base-Backbone interact. energy: 0.653 local terms energy: -126.008745 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: 18.286 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -180.337939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.337939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.337939 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.396 local terms energy: -131.469586 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: 6.239 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: 395 Temperature: 0.900000 Total energy: -737.012666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.012666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.012666 (E_RNA) where: Base-Base interactions energy: -505.324 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.110 local terms energy: -231.578723 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -747.355663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.355663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.355663 (E_RNA) where: Base-Base interactions energy: -492.417 where: short stacking energy: -225.149 Base-Backbone interact. energy: -0.401 local terms energy: -254.538415 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -75.585 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -689.830202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.830202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.830202 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -190.643 Base-Backbone interact. energy: -1.104 local terms energy: -208.409892 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -52.545 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: 395 Temperature: 1.050000 Total energy: -614.703887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.703887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703887 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -184.128 Base-Backbone interact. energy: -0.564 local terms energy: -213.134911 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -606.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427906 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -181.226 Base-Backbone interact. energy: 0.538 local terms energy: -214.834043 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -54.823 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -590.568714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568714 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -174.327 Base-Backbone interact. energy: 0.631 local terms energy: -212.859836 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -382.884617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.884617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884617 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -101.675 Base-Backbone interact. energy: 0.736 local terms energy: -150.745383 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -223.232749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.232749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.232749 (E_RNA) where: Base-Base interactions energy: -94.960 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.810 local terms energy: -127.462273 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -18.683 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -199.162493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.162493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.162493 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.661 local terms energy: -130.228438 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -4.127 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -209.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.804699 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -68.102 Base-Backbone interact. energy: 0.068 local terms energy: -140.480499 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -775.854837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.854837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.854837 (E_RNA) where: Base-Base interactions energy: -525.531 where: short stacking energy: -238.670 Base-Backbone interact. energy: -0.158 local terms energy: -250.166152 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -73.778 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -726.358751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.358751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.358751 (E_RNA) where: Base-Base interactions energy: -495.348 where: short stacking energy: -190.686 Base-Backbone interact. energy: -1.008 local terms energy: -230.002620 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -62.196 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -692.860569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.860569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.860569 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -202.298 Base-Backbone interact. energy: 0.764 local terms energy: -217.543684 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -55.207 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -648.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232953 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -189.132 Base-Backbone interact. energy: -0.031 local terms energy: -219.552647 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -616.033826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033826 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -195.347 Base-Backbone interact. energy: 2.639 local terms energy: -199.462451 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -29.524 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.152184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152184 (E_RNA) where: Base-Base interactions energy: -356.740 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.270 local terms energy: -201.141651 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -346.526125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526125 (E_RNA) where: Base-Base interactions energy: -188.546 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.539 local terms energy: -157.441371 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -220.684717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684717 (E_RNA) where: Base-Base interactions energy: -90.531 where: short stacking energy: -63.018 Base-Backbone interact. energy: 1.734 local terms energy: -131.887662 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -1.501 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -214.700352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.700352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.700352 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -60.217 Base-Backbone interact. energy: -1.004 local terms energy: -149.087486 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -202.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.361984 (E_RNA) where: Base-Base interactions energy: -82.616 where: short stacking energy: -64.540 Base-Backbone interact. energy: -1.663 local terms energy: -118.083090 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -769.326673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.326673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.326673 (E_RNA) where: Base-Base interactions energy: -518.891 where: short stacking energy: -243.796 Base-Backbone interact. energy: -0.046 local terms energy: -250.390588 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -77.147 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -732.156255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.156255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.156255 (E_RNA) where: Base-Base interactions energy: -488.434 where: short stacking energy: -209.461 Base-Backbone interact. energy: 0.196 local terms energy: -243.918211 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -716.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.798615 (E_RNA) where: Base-Base interactions energy: -496.062 where: short stacking energy: -208.314 Base-Backbone interact. energy: -0.335 local terms energy: -220.401622 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -654.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.540388 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -199.622 Base-Backbone interact. energy: -0.327 local terms energy: -213.146086 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -585.978760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978760 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.315 local terms energy: -200.772988 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.412484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412484 (E_RNA) where: Base-Base interactions energy: -369.657 where: short stacking energy: -147.725 Base-Backbone interact. energy: 0.612 local terms energy: -197.367922 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -339.802559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.802559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802559 (E_RNA) where: Base-Base interactions energy: -185.616 where: short stacking energy: -91.601 Base-Backbone interact. energy: 0.937 local terms energy: -155.123565 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -269.256005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.256005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.256005 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.223 local terms energy: -136.468350 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -203.008148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.008148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.008148 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -50.933 Base-Backbone interact. energy: -1.132 local terms energy: -139.442489 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -0.757 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -212.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466621 (E_RNA) where: Base-Base interactions energy: -72.766 where: short stacking energy: -48.812 Base-Backbone interact. energy: -1.884 local terms energy: -137.816192 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: 6.771 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -771.113895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.113895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.113895 (E_RNA) where: Base-Base interactions energy: -508.847 where: short stacking energy: -236.537 Base-Backbone interact. energy: 0.443 local terms energy: -262.709451 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -77.196 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: 398 Temperature: 0.950000 Total energy: -706.942824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.942824 (E_RNA) where: Base-Base interactions energy: -480.490 where: short stacking energy: -198.754 Base-Backbone interact. energy: -2.723 local terms energy: -223.728949 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -667.620127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.620127 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -173.114 Base-Backbone interact. energy: -1.189 local terms energy: -233.332784 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -690.324623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.324623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.324623 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.822 local terms energy: -219.726416 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -29.643 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -619.926098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.926098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.926098 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.250 local terms energy: -206.429479 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -25.967 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: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -607.853009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853009 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -181.970 Base-Backbone interact. energy: -0.715 local terms energy: -209.829368 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -353.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.047907 (E_RNA) where: Base-Base interactions energy: -186.929 where: short stacking energy: -100.801 Base-Backbone interact. energy: 2.144 local terms energy: -168.262724 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -17.315 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -258.434981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.434981 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.666 local terms energy: -133.351422 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -195.991760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.991760 (E_RNA) where: Base-Base interactions energy: -76.880 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.108 local terms energy: -119.003908 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 4.488 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -187.226813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.226813 (E_RNA) where: Base-Base interactions energy: -59.828 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.994 local terms energy: -126.404875 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: 10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -772.476122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.476122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.476122 (E_RNA) where: Base-Base interactions energy: -526.101 where: short stacking energy: -236.821 Base-Backbone interact. energy: -0.883 local terms energy: -245.492434 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -712.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.705305 (E_RNA) where: Base-Base interactions energy: -497.451 where: short stacking energy: -201.584 Base-Backbone interact. energy: 1.118 local terms energy: -216.372053 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -647.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.418529 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -175.779 Base-Backbone interact. energy: -1.165 local terms energy: -211.045160 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -682.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.045516 (E_RNA) where: Base-Base interactions energy: -462.062 where: short stacking energy: -191.510 Base-Backbone interact. energy: 0.401 local terms energy: -220.384868 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -63.227 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -576.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781871 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.610 local terms energy: -198.140195 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -50.228 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -606.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635383 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -164.446 Base-Backbone interact. energy: 0.746 local terms energy: -215.486686 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -399.605871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605871 (E_RNA) where: Base-Base interactions energy: -242.945 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.966 local terms energy: -155.695776 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -20.868 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -212.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.170390 (E_RNA) where: Base-Base interactions energy: -82.598 where: short stacking energy: -54.344 Base-Backbone interact. energy: 0.973 local terms energy: -130.545072 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: 4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -215.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.058491 (E_RNA) where: Base-Base interactions energy: -103.572 where: short stacking energy: -55.560 Base-Backbone interact. energy: -1.760 local terms energy: -109.726333 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -189.787294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.787294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.787294 (E_RNA) where: Base-Base interactions energy: -73.997 where: short stacking energy: -63.895 Base-Backbone interact. energy: 0.196 local terms energy: -115.986386 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: 4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -779.981490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.981490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.981490 (E_RNA) where: Base-Base interactions energy: -527.528 where: short stacking energy: -241.282 Base-Backbone interact. energy: -0.102 local terms energy: -252.351966 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -714.706695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.706695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.706695 (E_RNA) where: Base-Base interactions energy: -476.741 where: short stacking energy: -194.733 Base-Backbone interact. energy: 0.250 local terms energy: -238.215591 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -711.358823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.358823 (E_RNA) where: Base-Base interactions energy: -499.935 where: short stacking energy: -210.095 Base-Backbone interact. energy: -1.164 local terms energy: -210.260054 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -649.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.188238 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -183.403 Base-Backbone interact. energy: 0.435 local terms energy: -205.983045 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -52.814 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: 400 Temperature: 1.100000 Total energy: -596.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425631 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -165.264 Base-Backbone interact. energy: -2.263 local terms energy: -207.413754 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -575.079819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079819 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.809 local terms energy: -197.191398 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.524 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -377.912473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912473 (E_RNA) where: Base-Base interactions energy: -214.969 where: short stacking energy: -117.538 Base-Backbone interact. energy: -1.411 local terms energy: -161.532548 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -251.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.278619 (E_RNA) where: Base-Base interactions energy: -101.513 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.076 local terms energy: -149.689596 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -7.300 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -216.454640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.454640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.454640 (E_RNA) where: Base-Base interactions energy: -87.678 where: short stacking energy: -56.307 Base-Backbone interact. energy: 0.954 local terms energy: -129.731422 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -3.642 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.770471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.770471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770471 (E_RNA) where: Base-Base interactions energy: -91.261 where: short stacking energy: -53.615 Base-Backbone interact. energy: 1.087 local terms energy: -98.596009 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: 4.591 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -779.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.174209 (E_RNA) where: Base-Base interactions energy: -526.652 where: short stacking energy: -232.912 Base-Backbone interact. energy: -1.001 local terms energy: -251.521851 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -76.478 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -723.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.364574 (E_RNA) where: Base-Base interactions energy: -495.286 where: short stacking energy: -201.661 Base-Backbone interact. energy: -1.151 local terms energy: -226.927658 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -684.902599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.902599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.902599 (E_RNA) where: Base-Base interactions energy: -467.682 where: short stacking energy: -194.366 Base-Backbone interact. energy: -1.568 local terms energy: -215.652500 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -639.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.700551 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -185.422 Base-Backbone interact. energy: -1.776 local terms energy: -219.875757 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -593.190590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190590 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.284 local terms energy: -201.779301 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -592.586749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586749 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.908 local terms energy: -209.343248 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -374.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.539365 (E_RNA) where: Base-Base interactions energy: -212.086 where: short stacking energy: -105.151 Base-Backbone interact. energy: 4.680 local terms energy: -167.133222 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -19.644 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -231.036226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.036226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036226 (E_RNA) where: Base-Base interactions energy: -99.029 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.372 local terms energy: -131.634913 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -191.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.719261 (E_RNA) where: Base-Base interactions energy: -67.354 where: short stacking energy: -59.997 Base-Backbone interact. energy: 0.392 local terms energy: -124.756732 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: 4.482 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -197.652261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.652261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652261 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -58.501 Base-Backbone interact. energy: -1.132 local terms energy: -136.275856 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -22.635 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -765.705895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.705895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.705895 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -235.195 Base-Backbone interact. energy: -1.136 local terms energy: -240.413005 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -727.382639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.382639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.382639 (E_RNA) where: Base-Base interactions energy: -497.564 where: short stacking energy: -197.750 Base-Backbone interact. energy: -1.145 local terms energy: -228.673755 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -683.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.711375 (E_RNA) where: Base-Base interactions energy: -481.237 where: short stacking energy: -195.225 Base-Backbone interact. energy: -2.158 local terms energy: -200.316081 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -55.960 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -646.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.602467 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -180.603 Base-Backbone interact. energy: -1.244 local terms energy: -211.517319 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -27.872 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.455721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455721 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.937 local terms energy: -203.059041 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -46.150 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -573.092240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092240 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.309 local terms energy: -181.412381 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -471.148166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.148166 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -133.208 Base-Backbone interact. energy: -2.672 local terms energy: -190.452995 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -35.988 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -219.575849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.575849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575849 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -66.803 Base-Backbone interact. energy: 0.818 local terms energy: -135.238988 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -230.224707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.224707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.224707 (E_RNA) where: Base-Base interactions energy: -79.817 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.005 local terms energy: -150.403091 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -208.513678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.513678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.513678 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.495 local terms energy: -139.037722 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -1.938 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -780.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.128783 (E_RNA) where: Base-Base interactions energy: -526.889 where: short stacking energy: -234.870 Base-Backbone interact. energy: -1.419 local terms energy: -251.820930 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -730.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.360933 (E_RNA) where: Base-Base interactions energy: -513.873 where: short stacking energy: -220.117 Base-Backbone interact. energy: -0.209 local terms energy: -216.278742 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -27.612 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -678.126225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.126225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.126225 (E_RNA) where: Base-Base interactions energy: -449.878 where: short stacking energy: -197.776 Base-Backbone interact. energy: 2.478 local terms energy: -230.725925 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -641.614333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.614333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.614333 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -173.189 Base-Backbone interact. energy: -1.969 local terms energy: -193.638173 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.637984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637984 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.573 local terms energy: -208.535616 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.085914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085914 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -153.681 Base-Backbone interact. energy: -1.921 local terms energy: -203.864879 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -439.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489956 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -111.438 Base-Backbone interact. energy: -1.316 local terms energy: -175.055210 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -242.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055863 (E_RNA) where: Base-Base interactions energy: -105.515 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.189 local terms energy: -136.352003 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -212.721290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721290 (E_RNA) where: Base-Base interactions energy: -85.580 where: short stacking energy: -54.793 Base-Backbone interact. energy: -1.376 local terms energy: -125.765382 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -184.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.857791 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.825 local terms energy: -124.990743 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: 9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -776.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.825920 (E_RNA) where: Base-Base interactions energy: -529.567 where: short stacking energy: -237.687 Base-Backbone interact. energy: -1.218 local terms energy: -246.041046 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -75.024 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -732.158166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.158166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.158166 (E_RNA) where: Base-Base interactions energy: -501.816 where: short stacking energy: -202.224 Base-Backbone interact. energy: -0.109 local terms energy: -230.233096 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -680.681606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.681606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.681606 (E_RNA) where: Base-Base interactions energy: -465.564 where: short stacking energy: -186.111 Base-Backbone interact. energy: -0.040 local terms energy: -215.078007 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -649.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.633132 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -170.842 Base-Backbone interact. energy: 0.413 local terms energy: -213.687602 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -591.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487968 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.548 local terms energy: -185.496037 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -557.296875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296875 (E_RNA) where: Base-Base interactions energy: -350.859 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.448 local terms energy: -205.990201 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -479.203498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.203498 (E_RNA) where: Base-Base interactions energy: -299.201 where: short stacking energy: -130.297 Base-Backbone interact. energy: 1.260 local terms energy: -181.262045 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -253.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.577507 (E_RNA) where: Base-Base interactions energy: -126.958 where: short stacking energy: -55.104 Base-Backbone interact. energy: 0.435 local terms energy: -127.054502 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -205.366161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.366161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.366161 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -58.506 Base-Backbone interact. energy: -1.734 local terms energy: -125.718262 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: 4.455 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -186.180978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.180978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180978 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -61.770 Base-Backbone interact. energy: 3.890 local terms energy: -118.340250 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -776.884859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.884859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.884859 (E_RNA) where: Base-Base interactions energy: -539.189 where: short stacking energy: -236.473 Base-Backbone interact. energy: 0.114 local terms energy: -237.809895 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -30.159 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -735.829876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.829876 (E_RNA) where: Base-Base interactions energy: -507.127 where: short stacking energy: -205.125 Base-Backbone interact. energy: -0.881 local terms energy: -227.821747 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -61.697 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -689.119707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.119707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.119707 (E_RNA) where: Base-Base interactions energy: -470.883 where: short stacking energy: -194.048 Base-Backbone interact. energy: 0.169 local terms energy: -218.405502 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -53.789 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -647.411425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.411425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.411425 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -171.758 Base-Backbone interact. energy: 1.293 local terms energy: -205.576211 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -611.822560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.822560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.822560 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.457 local terms energy: -202.222256 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -48.897 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -558.561043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561043 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -163.099 Base-Backbone interact. energy: 0.563 local terms energy: -200.403248 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -436.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.418175 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.509 local terms energy: -179.005991 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -29.372 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -255.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928457 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -71.709 Base-Backbone interact. energy: 0.550 local terms energy: -130.445787 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -21.629 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -194.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.686057 (E_RNA) where: Base-Base interactions energy: -60.189 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.371 local terms energy: -134.125693 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -182.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967010 (E_RNA) where: Base-Base interactions energy: -57.605 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.612 local terms energy: -124.749999 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.540 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -773.182118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.182118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.182118 (E_RNA) where: Base-Base interactions energy: -526.096 where: short stacking energy: -236.811 Base-Backbone interact. energy: -0.210 local terms energy: -246.876100 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -720.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.603027 (E_RNA) where: Base-Base interactions energy: -499.148 where: short stacking energy: -206.430 Base-Backbone interact. energy: 0.660 local terms energy: -222.114472 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -658.915053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.915053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.915053 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.520 local terms energy: -229.410779 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -660.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.834554 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -188.377 Base-Backbone interact. energy: 0.753 local terms energy: -212.067099 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -64.672 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -625.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857582 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -181.607 Base-Backbone interact. energy: 1.779 local terms energy: -207.119434 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -531.429493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.429493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429493 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -160.848 Base-Backbone interact. energy: 0.427 local terms energy: -198.252575 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.969 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -396.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.974491 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -109.989 Base-Backbone interact. energy: -1.227 local terms energy: -165.237293 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -274.262322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.262322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.262322 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.309 local terms energy: -139.927937 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -4.925 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -210.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.872009 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.683 local terms energy: -142.935522 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -176.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.554709 (E_RNA) where: Base-Base interactions energy: -46.027 where: short stacking energy: -45.069 Base-Backbone interact. energy: 0.719 local terms energy: -131.246512 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -794.769793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.769793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.769793 (E_RNA) where: Base-Base interactions energy: -527.658 where: short stacking energy: -241.057 Base-Backbone interact. energy: -0.108 local terms energy: -267.003996 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -80.596 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -724.694657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.694657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.694657 (E_RNA) where: Base-Base interactions energy: -487.686 where: short stacking energy: -208.991 Base-Backbone interact. energy: -0.341 local terms energy: -236.667928 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -689.491914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.491914 (E_RNA) where: Base-Base interactions energy: -477.496 where: short stacking energy: -183.190 Base-Backbone interact. energy: 1.807 local terms energy: -213.802268 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -608.091856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.091856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091856 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -176.198 Base-Backbone interact. energy: 0.524 local terms energy: -211.430762 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -640.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.565926 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.313 local terms energy: -208.417798 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -503.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627252 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -153.270 Base-Backbone interact. energy: 1.564 local terms energy: -194.894670 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -374.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134020 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -105.251 Base-Backbone interact. energy: 0.538 local terms energy: -155.242149 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -224.932946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.932946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932946 (E_RNA) where: Base-Base interactions energy: -98.048 where: short stacking energy: -68.116 Base-Backbone interact. energy: 0.616 local terms energy: -127.500416 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.023 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -199.239354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.239354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.239354 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.328 local terms energy: -137.495938 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -202.735720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.735720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.735720 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -47.281 Base-Backbone interact. energy: -2.226 local terms energy: -133.737924 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -14.791 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -743.750865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.750865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.750865 (E_RNA) where: Base-Base interactions energy: -497.287 where: short stacking energy: -206.606 Base-Backbone interact. energy: 0.258 local terms energy: -246.721617 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -62.362 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -767.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.669023 (E_RNA) where: Base-Base interactions energy: -524.450 where: short stacking energy: -236.061 Base-Backbone interact. energy: 0.696 local terms energy: -243.914459 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -693.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.454852 (E_RNA) where: Base-Base interactions energy: -473.277 where: short stacking energy: -201.033 Base-Backbone interact. energy: 2.274 local terms energy: -222.451859 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -622.295694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.295694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.295694 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.212 local terms energy: -216.337717 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -57.420 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -640.980693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.980693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980693 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.762 local terms energy: -199.338937 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -503.510457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510457 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.901 local terms energy: -181.338559 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -36.984 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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -424.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.205784 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -126.021 Base-Backbone interact. energy: 0.414 local terms energy: -165.324493 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -28.373 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -221.494989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.494989 (E_RNA) where: Base-Base interactions energy: -87.300 where: short stacking energy: -68.133 Base-Backbone interact. energy: 3.754 local terms energy: -137.949055 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -12.271 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -243.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.419668 (E_RNA) where: Base-Base interactions energy: -105.891 where: short stacking energy: -54.137 Base-Backbone interact. energy: -1.154 local terms energy: -136.374661 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -180.261427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.261427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.261427 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -41.311 Base-Backbone interact. energy: -1.812 local terms energy: -130.697956 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.092 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -725.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.030391 (E_RNA) where: Base-Base interactions energy: -490.075 where: short stacking energy: -207.248 Base-Backbone interact. energy: -1.293 local terms energy: -233.662432 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -768.276770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.276770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.276770 (E_RNA) where: Base-Base interactions energy: -523.498 where: short stacking energy: -241.496 Base-Backbone interact. energy: 0.219 local terms energy: -244.997637 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -704.287795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.287795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.287795 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -198.153 Base-Backbone interact. energy: -1.734 local terms energy: -216.614238 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -59.393 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -635.783276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.783276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.783276 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -183.672 Base-Backbone interact. energy: 1.287 local terms energy: -218.026379 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -51.122 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -603.703750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703750 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -161.351 Base-Backbone interact. energy: -2.274 local terms energy: -212.294438 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -522.955712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.955712 (E_RNA) where: Base-Base interactions energy: -332.538 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.538 local terms energy: -189.879233 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -406.360515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.360515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360515 (E_RNA) where: Base-Base interactions energy: -241.409 where: short stacking energy: -103.848 Base-Backbone interact. energy: 1.416 local terms energy: -166.366877 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -290.237069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.237069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237069 (E_RNA) where: Base-Base interactions energy: -140.452 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.505 local terms energy: -149.280617 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -215.962322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.962322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.962322 (E_RNA) where: Base-Base interactions energy: -73.923 where: short stacking energy: -49.521 Base-Backbone interact. energy: -1.374 local terms energy: -140.665064 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -18.198 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -192.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.308020 (E_RNA) where: Base-Base interactions energy: -60.924 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.374 local terms energy: -131.010945 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -723.581061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.581061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.581061 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -199.483 Base-Backbone interact. energy: -0.546 local terms energy: -236.079012 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -759.616573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.616573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.616573 (E_RNA) where: Base-Base interactions energy: -518.385 where: short stacking energy: -238.364 Base-Backbone interact. energy: -0.287 local terms energy: -240.943983 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -73.690 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -714.449627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.449627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.449627 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -201.755 Base-Backbone interact. energy: -1.530 local terms energy: -234.516264 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -64.184 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -627.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.275866 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -180.886 Base-Backbone interact. energy: 0.322 local terms energy: -209.424866 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -52.897 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -621.702907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.702907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.702907 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -162.779 Base-Backbone interact. energy: -1.442 local terms energy: -198.380062 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -52.137 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -474.911882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.911882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911882 (E_RNA) where: Base-Base interactions energy: -279.420 where: short stacking energy: -124.692 Base-Backbone interact. energy: 0.124 local terms energy: -195.616357 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -393.089840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.089840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089840 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -109.275 Base-Backbone interact. energy: -1.087 local terms energy: -167.798995 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -265.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690274 (E_RNA) where: Base-Base interactions energy: -139.216 where: short stacking energy: -76.954 Base-Backbone interact. energy: -1.349 local terms energy: -125.125687 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -200.425233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.425233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.425233 (E_RNA) where: Base-Base interactions energy: -76.027 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.269 local terms energy: -124.129491 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -197.650551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.650551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650551 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.519 local terms energy: -135.380911 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -33.708 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -732.002036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.002036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.002036 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -208.156 Base-Backbone interact. energy: -1.273 local terms energy: -224.784178 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -750.213070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.213070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.213070 (E_RNA) where: Base-Base interactions energy: -502.055 where: short stacking energy: -224.477 Base-Backbone interact. energy: -0.364 local terms energy: -247.794181 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -673.520622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.520622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.520622 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -180.867 Base-Backbone interact. energy: 1.024 local terms energy: -229.720039 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -648.144708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.144708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.144708 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -174.025 Base-Backbone interact. energy: -1.321 local terms energy: -198.960331 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -21.083 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -604.521903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521903 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -173.614 Base-Backbone interact. energy: -2.120 local terms energy: -204.541788 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -411.432347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.432347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.432347 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -124.234 Base-Backbone interact. energy: -0.066 local terms energy: -152.788229 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -17.032 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -447.986455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.986455 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.168 local terms energy: -180.354239 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -269.324219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.324219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324219 (E_RNA) where: Base-Base interactions energy: -108.449 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.023 local terms energy: -160.852341 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -238.476877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476877 (E_RNA) where: Base-Base interactions energy: -91.259 where: short stacking energy: -77.283 Base-Backbone interact. energy: 1.480 local terms energy: -148.697868 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -182.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967357 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.001 local terms energy: -132.369720 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: 5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -766.938056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.938056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.938056 (E_RNA) where: Base-Base interactions energy: -502.490 where: short stacking energy: -233.976 Base-Backbone interact. energy: -0.010 local terms energy: -264.437838 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -75.132 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -732.406184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.406184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.406184 (E_RNA) where: Base-Base interactions energy: -520.147 where: short stacking energy: -214.732 Base-Backbone interact. energy: 0.815 local terms energy: -213.074367 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -675.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.294141 (E_RNA) where: Base-Base interactions energy: -454.890 where: short stacking energy: -186.648 Base-Backbone interact. energy: -1.744 local terms energy: -218.660641 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -641.233847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.233847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233847 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.800 local terms energy: -217.542003 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -30.743 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -591.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705454 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -175.487 Base-Backbone interact. energy: 1.645 local terms energy: -194.496035 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -445.130110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.130110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.130110 (E_RNA) where: Base-Base interactions energy: -256.497 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.334 local terms energy: -188.299649 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -436.226563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.226563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.226563 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.904 local terms energy: -177.470008 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -219.938401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.938401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.938401 (E_RNA) where: Base-Base interactions energy: -85.505 where: short stacking energy: -61.488 Base-Backbone interact. energy: 1.700 local terms energy: -136.133022 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -194.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.315644 (E_RNA) where: Base-Base interactions energy: -56.984 where: short stacking energy: -42.970 Base-Backbone interact. energy: 0.778 local terms energy: -138.109636 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -198.983109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.983109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.983109 (E_RNA) where: Base-Base interactions energy: -72.598 where: short stacking energy: -32.973 Base-Backbone interact. energy: 0.526 local terms energy: -126.911271 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: 8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -774.911838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.911838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.911838 (E_RNA) where: Base-Base interactions energy: -517.608 where: short stacking energy: -235.837 Base-Backbone interact. energy: -0.057 local terms energy: -257.246982 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -78.379 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -733.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.642407 (E_RNA) where: Base-Base interactions energy: -509.857 where: short stacking energy: -215.872 Base-Backbone interact. energy: -1.857 local terms energy: -221.927795 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -64.617 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: 413 Temperature: 1.000000 Total energy: -682.075541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.075541 (E_RNA) where: Base-Base interactions energy: -463.840 where: short stacking energy: -184.492 Base-Backbone interact. energy: 0.381 local terms energy: -218.617333 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -641.857612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.857612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.857612 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -175.262 Base-Backbone interact. energy: -1.047 local terms energy: -218.565668 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -574.906752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906752 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.479 local terms energy: -202.878979 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -458.713664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.713664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.713664 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.342 local terms energy: -181.553148 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -427.801319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.801319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.801319 (E_RNA) where: Base-Base interactions energy: -252.753 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.257 local terms energy: -174.791670 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -19.936 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: 413 Temperature: 1.250000 Total energy: -242.049791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.049791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.049791 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -56.352 Base-Backbone interact. energy: -2.976 local terms energy: -135.523161 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -201.048107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048107 (E_RNA) where: Base-Base interactions energy: -59.063 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.604 local terms energy: -141.381701 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: 6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -187.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.809410 (E_RNA) where: Base-Base interactions energy: -67.992 where: short stacking energy: -49.319 Base-Backbone interact. energy: 3.114 local terms energy: -122.931455 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -777.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.845160 (E_RNA) where: Base-Base interactions energy: -533.450 where: short stacking energy: -251.015 Base-Backbone interact. energy: -0.423 local terms energy: -243.972494 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -752.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.897219 (E_RNA) where: Base-Base interactions energy: -504.360 where: short stacking energy: -210.275 Base-Backbone interact. energy: -0.876 local terms energy: -247.661007 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -66.884 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -703.235480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.235480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235480 (E_RNA) where: Base-Base interactions energy: -474.121 where: short stacking energy: -206.943 Base-Backbone interact. energy: -1.622 local terms energy: -227.492562 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -633.633188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.633188 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.634 local terms energy: -213.926894 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -583.374324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374324 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -168.773 Base-Backbone interact. energy: -1.038 local terms energy: -195.489155 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -463.802756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.802756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.802756 (E_RNA) where: Base-Base interactions energy: -299.762 where: short stacking energy: -108.960 Base-Backbone interact. energy: 5.278 local terms energy: -169.319225 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.672 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -460.650627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.650627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.650627 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -125.799 Base-Backbone interact. energy: 0.067 local terms energy: -177.526307 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -31.649 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -214.791717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.791717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.791717 (E_RNA) where: Base-Base interactions energy: -84.271 where: short stacking energy: -76.029 Base-Backbone interact. energy: 0.986 local terms energy: -131.507020 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -209.432381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.432381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.432381 (E_RNA) where: Base-Base interactions energy: -65.592 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.084 local terms energy: -143.756442 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -195.666237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.666237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.666237 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -46.218 Base-Backbone interact. energy: -1.963 local terms energy: -135.270129 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: 10.227 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -754.227250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.227250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.227250 (E_RNA) where: Base-Base interactions energy: -509.551 where: short stacking energy: -226.869 Base-Backbone interact. energy: 1.379 local terms energy: -246.055791 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -726.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.618043 (E_RNA) where: Base-Base interactions energy: -499.532 where: short stacking energy: -203.873 Base-Backbone interact. energy: -0.438 local terms energy: -226.647806 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -54.545 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -700.534239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.534239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.534239 (E_RNA) where: Base-Base interactions energy: -477.397 where: short stacking energy: -206.558 Base-Backbone interact. energy: -1.519 local terms energy: -221.617828 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -621.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.284267 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.853 local terms energy: -212.823361 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -39.458 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -556.149785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149785 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.552 local terms energy: -202.916898 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -579.758647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758647 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -168.728 Base-Backbone interact. energy: -1.251 local terms energy: -187.108210 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -471.491576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.491576 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -125.045 Base-Backbone interact. energy: 5.139 local terms energy: -183.372111 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -249.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.884482 (E_RNA) where: Base-Base interactions energy: -92.158 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.084 local terms energy: -157.642020 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -220.785117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.785117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.785117 (E_RNA) where: Base-Base interactions energy: -77.906 where: short stacking energy: -55.019 Base-Backbone interact. energy: -1.096 local terms energy: -141.783708 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -194.152409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.152409 (E_RNA) where: Base-Base interactions energy: -74.730 where: short stacking energy: -66.991 Base-Backbone interact. energy: -0.973 local terms energy: -118.449288 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: 8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -743.237661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.237661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.237661 (E_RNA) where: Base-Base interactions energy: -502.649 where: short stacking energy: -210.578 Base-Backbone interact. energy: 2.950 local terms energy: -243.538595 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -62.395 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -753.820959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.820959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.820959 (E_RNA) where: Base-Base interactions energy: -504.595 where: short stacking energy: -231.942 Base-Backbone interact. energy: -0.264 local terms energy: -248.961674 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -676.434212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.434212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.434212 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -188.555 Base-Backbone interact. energy: -0.932 local terms energy: -231.225746 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -632.011465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.011465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011465 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.730 local terms energy: -196.605242 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -614.790355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.790355 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -184.662 Base-Backbone interact. energy: -1.123 local terms energy: -195.830228 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -46.976 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -526.073004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.073004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073004 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -140.004 Base-Backbone interact. energy: -1.297 local terms energy: -185.670712 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -462.478063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478063 (E_RNA) where: Base-Base interactions energy: -287.810 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.440 local terms energy: -174.228276 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -22.552 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -256.506700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506700 (E_RNA) where: Base-Base interactions energy: -131.527 where: short stacking energy: -84.555 Base-Backbone interact. energy: 1.866 local terms energy: -126.844903 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -201.274546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.274546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.274546 (E_RNA) where: Base-Base interactions energy: -66.012 where: short stacking energy: -52.303 Base-Backbone interact. energy: 0.585 local terms energy: -135.847872 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -195.704493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.704493 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -48.763 Base-Backbone interact. energy: 2.987 local terms energy: -132.013942 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: 6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -723.405376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.405376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.405376 (E_RNA) where: Base-Base interactions energy: -495.691 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.546 local terms energy: -227.168294 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -749.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.294033 (E_RNA) where: Base-Base interactions energy: -510.622 where: short stacking energy: -233.010 Base-Backbone interact. energy: 1.090 local terms energy: -239.762268 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -68.833 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -709.526429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.526429 (E_RNA) where: Base-Base interactions energy: -484.569 where: short stacking energy: -197.965 Base-Backbone interact. energy: -0.484 local terms energy: -224.473102 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -65.597 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -631.514331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.514331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.514331 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -193.221 Base-Backbone interact. energy: -0.566 local terms energy: -198.780863 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -598.072046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072046 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -170.522 Base-Backbone interact. energy: 0.404 local terms energy: -186.379512 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -41.689 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -531.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466645 (E_RNA) where: Base-Base interactions energy: -339.166 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.603 local terms energy: -191.697965 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -452.854473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.854473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.854473 (E_RNA) where: Base-Base interactions energy: -283.645 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.651 local terms energy: -168.558986 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -23.033 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -322.933437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.933437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.933437 (E_RNA) where: Base-Base interactions energy: -164.573 where: short stacking energy: -89.147 Base-Backbone interact. energy: 1.143 local terms energy: -159.502708 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -194.771050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.771050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.771050 (E_RNA) where: Base-Base interactions energy: -44.503 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.340 local terms energy: -149.928151 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -181.709892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.709892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.709892 (E_RNA) where: Base-Base interactions energy: -61.204 where: short stacking energy: -43.136 Base-Backbone interact. energy: 0.261 local terms energy: -120.766848 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -724.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.131919 (E_RNA) where: Base-Base interactions energy: -487.637 where: short stacking energy: -202.357 Base-Backbone interact. energy: -1.395 local terms energy: -235.099268 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -63.592 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -744.427900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.427900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.427900 (E_RNA) where: Base-Base interactions energy: -510.265 where: short stacking energy: -234.317 Base-Backbone interact. energy: -0.337 local terms energy: -233.825914 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -696.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.379693 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.791 local terms energy: -234.514966 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -616.372473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372473 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -179.252 Base-Backbone interact. energy: -1.549 local terms energy: -203.640792 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.640283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640283 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -176.348 Base-Backbone interact. energy: 1.926 local terms energy: -209.989541 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.387 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -509.210472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210472 (E_RNA) where: Base-Base interactions energy: -327.303 where: short stacking energy: -138.086 Base-Backbone interact. energy: 0.442 local terms energy: -182.349395 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -478.625230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.625230 (E_RNA) where: Base-Base interactions energy: -293.455 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.578 local terms energy: -184.592746 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -30.344 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -226.026135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.026135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.026135 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.451 local terms energy: -135.560115 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -9.823 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -191.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.213803 (E_RNA) where: Base-Base interactions energy: -65.979 where: short stacking energy: -58.210 Base-Backbone interact. energy: -0.642 local terms energy: -124.593415 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -208.097820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.097820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.097820 (E_RNA) where: Base-Base interactions energy: -74.204 where: short stacking energy: -50.600 Base-Backbone interact. energy: -1.452 local terms energy: -132.441973 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -738.648148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.648148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.648148 (E_RNA) where: Base-Base interactions energy: -500.659 where: short stacking energy: -209.500 Base-Backbone interact. energy: -1.175 local terms energy: -236.814384 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -766.439101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.439101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.439101 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -218.021 Base-Backbone interact. energy: -0.478 local terms energy: -252.472805 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -689.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.202787 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.477 local terms energy: -224.831998 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -602.767841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767841 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.639 local terms energy: -198.920073 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -594.632734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632734 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -162.954 Base-Backbone interact. energy: 0.114 local terms energy: -191.725142 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.320162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320162 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.975 local terms energy: -203.968363 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -475.270159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270159 (E_RNA) where: Base-Base interactions energy: -290.329 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.444 local terms energy: -184.497540 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -305.530377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.530377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.530377 (E_RNA) where: Base-Base interactions energy: -152.580 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.822 local terms energy: -152.128280 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -210.592037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.592037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.592037 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -65.323 Base-Backbone interact. energy: -1.023 local terms energy: -127.823076 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -19.075 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -200.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.677761 (E_RNA) where: Base-Base interactions energy: -74.561 where: short stacking energy: -52.425 Base-Backbone interact. energy: -0.199 local terms energy: -125.917289 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 4.780 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: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -779.416226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.416226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.416226 (E_RNA) where: Base-Base interactions energy: -521.252 where: short stacking energy: -235.356 Base-Backbone interact. energy: -1.341 local terms energy: -256.823270 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -69.840 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: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -743.491771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.491771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.491771 (E_RNA) where: Base-Base interactions energy: -509.778 where: short stacking energy: -206.663 Base-Backbone interact. energy: 1.732 local terms energy: -235.445390 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -716.366234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.366234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.366234 (E_RNA) where: Base-Base interactions energy: -495.657 where: short stacking energy: -208.464 Base-Backbone interact. energy: -0.195 local terms energy: -220.514582 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -58.125 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -612.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.159346 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -173.996 Base-Backbone interact. energy: -1.013 local terms energy: -209.612646 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -50.406 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -600.627300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.627300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627300 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.157 local terms energy: -210.709663 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -507.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599865 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -146.524 Base-Backbone interact. energy: 1.503 local terms energy: -192.606661 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -457.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.530999 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -137.307 Base-Backbone interact. energy: -1.416 local terms energy: -172.754910 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -39.437 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -267.979656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.979656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.979656 (E_RNA) where: Base-Base interactions energy: -132.045 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.858 local terms energy: -135.077004 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -202.810206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.810206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.810206 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -50.477 Base-Backbone interact. energy: -3.133 local terms energy: -115.981948 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: 1.602 tors. eta vs tors. theta energy: 4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -188.644199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.644199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.644199 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -57.921 Base-Backbone interact. energy: 0.707 local terms energy: -119.503095 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: 3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -782.862642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.862642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.862642 (E_RNA) where: Base-Base interactions energy: -515.925 where: short stacking energy: -244.681 Base-Backbone interact. energy: -0.836 local terms energy: -266.101992 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -731.326269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.326269 (E_RNA) where: Base-Base interactions energy: -506.829 where: short stacking energy: -210.008 Base-Backbone interact. energy: 0.250 local terms energy: -224.748001 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -27.801 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: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -716.520040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.520040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.520040 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -203.639 Base-Backbone interact. energy: 1.080 local terms energy: -212.535608 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -57.648 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -609.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057124 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.777 local terms energy: -212.379324 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -606.036777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036777 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -170.905 Base-Backbone interact. energy: 5.350 local terms energy: -195.926792 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -41.313 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -513.967766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.967766 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.309 local terms energy: -202.547710 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -42.966 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -494.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619636 (E_RNA) where: Base-Base interactions energy: -304.115 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.534 local terms energy: -189.970502 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -39.823 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -277.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.252710 (E_RNA) where: Base-Base interactions energy: -119.124 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.471 local terms energy: -157.657913 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -232.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.847697 (E_RNA) where: Base-Base interactions energy: -103.267 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.591 local terms energy: -128.990151 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -4.955 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -201.108508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.108508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.108508 (E_RNA) where: Base-Base interactions energy: -70.584 where: short stacking energy: -64.558 Base-Backbone interact. energy: -1.032 local terms energy: -129.491914 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -778.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.953034 (E_RNA) where: Base-Base interactions energy: -537.099 where: short stacking energy: -224.784 Base-Backbone interact. energy: 1.608 local terms energy: -243.461505 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -725.379583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.379583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379583 (E_RNA) where: Base-Base interactions energy: -501.127 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.023 local terms energy: -224.229719 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -709.922555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.922555 (E_RNA) where: Base-Base interactions energy: -484.122 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.706 local terms energy: -225.094553 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -63.934 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -612.385641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.385641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.385641 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -159.779 Base-Backbone interact. energy: -1.116 local terms energy: -199.433762 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -605.102768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102768 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.733 local terms energy: -196.672167 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -54.976 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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -480.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686961 (E_RNA) where: Base-Base interactions energy: -299.514 where: short stacking energy: -163.927 Base-Backbone interact. energy: 1.498 local terms energy: -182.671321 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -42.876 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -537.296749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296749 (E_RNA) where: Base-Base interactions energy: -334.963 where: short stacking energy: -150.710 Base-Backbone interact. energy: 1.755 local terms energy: -204.088644 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -52.777 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -271.000130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.000130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.000130 (E_RNA) where: Base-Base interactions energy: -120.649 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.260 local terms energy: -150.091442 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -24.738 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -222.628602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628602 (E_RNA) where: Base-Base interactions energy: -84.658 where: short stacking energy: -55.979 Base-Backbone interact. energy: -1.229 local terms energy: -136.741136 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: 10.134 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -188.613799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613799 (E_RNA) where: Base-Base interactions energy: -66.028 where: short stacking energy: -46.050 Base-Backbone interact. energy: 5.584 local terms energy: -128.169962 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: 12.905 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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -769.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.621301 (E_RNA) where: Base-Base interactions energy: -517.726 where: short stacking energy: -235.051 Base-Backbone interact. energy: -0.155 local terms energy: -251.740839 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -711.779244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.779244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.779244 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -204.060 Base-Backbone interact. energy: 1.623 local terms energy: -229.767359 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -58.896 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -702.202712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.202712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.202712 (E_RNA) where: Base-Base interactions energy: -476.203 where: short stacking energy: -208.954 Base-Backbone interact. energy: -0.800 local terms energy: -225.200230 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -66.589 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -608.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607809 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -173.961 Base-Backbone interact. energy: -2.327 local terms energy: -202.481484 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -605.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557607 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -179.727 Base-Backbone interact. energy: -0.132 local terms energy: -200.571024 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -500.969948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.969948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969948 (E_RNA) where: Base-Base interactions energy: -313.785 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.256 local terms energy: -186.928139 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -43.810 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -477.433039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.433039 (E_RNA) where: Base-Base interactions energy: -284.523 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.846 local terms energy: -192.063932 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -26.966 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -227.521745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.521745 (E_RNA) where: Base-Base interactions energy: -88.558 where: short stacking energy: -57.933 Base-Backbone interact. energy: 1.178 local terms energy: -140.142149 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: 5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -237.482570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.482570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.482570 (E_RNA) where: Base-Base interactions energy: -117.223 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.697 local terms energy: -119.562748 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -193.661743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.661743 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.662 local terms energy: -123.860831 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -782.051215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.051215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.051215 (E_RNA) where: Base-Base interactions energy: -524.509 where: short stacking energy: -242.615 Base-Backbone interact. energy: -0.487 local terms energy: -257.054710 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -729.573720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.573720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.573720 (E_RNA) where: Base-Base interactions energy: -488.532 where: short stacking energy: -202.209 Base-Backbone interact. energy: -1.301 local terms energy: -239.740305 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -54.949 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -684.216054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.216054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.216054 (E_RNA) where: Base-Base interactions energy: -455.563 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.015 local terms energy: -228.638156 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -68.107 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -623.019334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.019334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.019334 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.863 local terms energy: -201.985511 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -553.430060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.430060 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.260 local terms energy: -207.931716 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -53.099 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -596.876176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876176 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -171.504 Base-Backbone interact. energy: 0.080 local terms energy: -209.938180 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -473.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.880756 (E_RNA) where: Base-Base interactions energy: -287.692 where: short stacking energy: -145.365 Base-Backbone interact. energy: 0.238 local terms energy: -186.426748 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -236.519909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.519909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.519909 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -64.254 Base-Backbone interact. energy: 0.428 local terms energy: -155.339154 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -221.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.762280 (E_RNA) where: Base-Base interactions energy: -89.282 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.080 local terms energy: -132.400471 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -194.767176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.767176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.767176 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -54.353 Base-Backbone interact. energy: -1.557 local terms energy: -132.513800 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -775.811535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.811535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.811535 (E_RNA) where: Base-Base interactions energy: -521.649 where: short stacking energy: -240.031 Base-Backbone interact. energy: 2.561 local terms energy: -256.723880 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -78.619 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -723.238041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.238041 (E_RNA) where: Base-Base interactions energy: -491.511 where: short stacking energy: -204.787 Base-Backbone interact. energy: -0.374 local terms energy: -231.352732 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -686.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.746428 (E_RNA) where: Base-Base interactions energy: -477.243 where: short stacking energy: -196.801 Base-Backbone interact. energy: 0.100 local terms energy: -209.602540 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -558.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918509 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -172.443 Base-Backbone interact. energy: -3.213 local terms energy: -191.401521 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -604.614544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614544 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.302 local terms energy: -203.895512 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -55.721 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -592.607935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607935 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.354 local terms energy: -188.449716 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -42.066 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -439.782851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.782851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.782851 (E_RNA) where: Base-Base interactions energy: -269.460 where: short stacking energy: -123.589 Base-Backbone interact. energy: 0.887 local terms energy: -171.209908 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -308.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.420343 (E_RNA) where: Base-Base interactions energy: -163.897 where: short stacking energy: -97.551 Base-Backbone interact. energy: 0.309 local terms energy: -144.832579 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -219.704491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.704491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.704491 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -75.375 Base-Backbone interact. energy: -1.746 local terms energy: -123.811471 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -183.863875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.863875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.863875 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -44.926 Base-Backbone interact. energy: -0.769 local terms energy: -108.649922 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -769.014818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.014818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.014818 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -237.011 Base-Backbone interact. energy: -0.092 local terms energy: -246.453110 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -72.592 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -732.528699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.528699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.528699 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -204.733 Base-Backbone interact. energy: -1.557 local terms energy: -234.241677 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -697.859710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.859710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.859710 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -193.987 Base-Backbone interact. energy: -1.214 local terms energy: -220.586273 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -59.724 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: 426 Temperature: 1.050000 Total energy: -557.585771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.585771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585771 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -162.910 Base-Backbone interact. energy: -2.192 local terms energy: -204.494181 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -592.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076210 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -171.849 Base-Backbone interact. energy: 0.008 local terms energy: -207.816978 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.541 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -610.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876656 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.172 local terms energy: -203.819134 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -435.482907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.482907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.482907 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -122.185 Base-Backbone interact. energy: -1.039 local terms energy: -178.161952 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -299.228173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.228173 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -84.425 Base-Backbone interact. energy: 0.278 local terms energy: -159.048580 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -266.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.678957 (E_RNA) where: Base-Base interactions energy: -115.773 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.323 local terms energy: -150.582623 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -9.583 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -194.224376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.224376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.224376 (E_RNA) where: Base-Base interactions energy: -68.729 where: short stacking energy: -49.633 Base-Backbone interact. energy: 0.895 local terms energy: -126.390285 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -769.769048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.769048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.769048 (E_RNA) where: Base-Base interactions energy: -514.120 where: short stacking energy: -244.896 Base-Backbone interact. energy: -0.548 local terms energy: -255.100890 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -726.888845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.888845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.888845 (E_RNA) where: Base-Base interactions energy: -489.804 where: short stacking energy: -208.147 Base-Backbone interact. energy: -0.674 local terms energy: -236.411454 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -721.599656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.599656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599656 (E_RNA) where: Base-Base interactions energy: -497.498 where: short stacking energy: -199.038 Base-Backbone interact. energy: 0.926 local terms energy: -225.027001 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -58.112 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -643.882079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.882079 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -202.508 Base-Backbone interact. energy: -2.458 local terms energy: -220.658403 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -58.879 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -539.342344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342344 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.892 local terms energy: -185.174349 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -39.171 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -615.503379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.503379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.503379 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.390 local terms energy: -194.394069 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -41.860 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -430.599697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.599697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599697 (E_RNA) where: Base-Base interactions energy: -263.566 where: short stacking energy: -120.831 Base-Backbone interact. energy: -0.693 local terms energy: -166.341123 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -304.005656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.005656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005656 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.747 local terms energy: -143.048910 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -247.693773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.693773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.693773 (E_RNA) where: Base-Base interactions energy: -121.136 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.664 local terms energy: -125.894178 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -6.217 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -194.430429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.430429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.430429 (E_RNA) where: Base-Base interactions energy: -69.523 where: short stacking energy: -52.614 Base-Backbone interact. energy: 0.568 local terms energy: -125.475445 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -782.698724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.698724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.698724 (E_RNA) where: Base-Base interactions energy: -539.668 where: short stacking energy: -235.987 Base-Backbone interact. energy: -0.216 local terms energy: -242.815265 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -71.618 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: 428 Temperature: 0.950000 Total energy: -726.259333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.259333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.259333 (E_RNA) where: Base-Base interactions energy: -484.051 where: short stacking energy: -209.411 Base-Backbone interact. energy: -1.020 local terms energy: -241.188720 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -700.298199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.298199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.298199 (E_RNA) where: Base-Base interactions energy: -472.780 where: short stacking energy: -212.404 Base-Backbone interact. energy: 1.821 local terms energy: -229.338850 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -65.726 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -624.201850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.201850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.201850 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -175.975 Base-Backbone interact. energy: -1.417 local terms energy: -204.134725 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -612.081758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.081758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081758 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -180.124 Base-Backbone interact. energy: -0.486 local terms energy: -206.050260 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -517.521199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521199 (E_RNA) where: Base-Base interactions energy: -337.887 where: short stacking energy: -143.508 Base-Backbone interact. energy: -1.217 local terms energy: -178.417155 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -435.751011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.751011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.751011 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.300 local terms energy: -161.738551 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -308.310011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.310011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.310011 (E_RNA) where: Base-Base interactions energy: -163.154 where: short stacking energy: -79.621 Base-Backbone interact. energy: -2.994 local terms energy: -142.161901 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -209.797654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.797654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797654 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -61.283 Base-Backbone interact. energy: 1.070 local terms energy: -129.741171 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -210.074480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.074480 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -41.977 Base-Backbone interact. energy: -1.531 local terms energy: -155.333042 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: 3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -775.961701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.961701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.961701 (E_RNA) where: Base-Base interactions energy: -528.229 where: short stacking energy: -247.112 Base-Backbone interact. energy: -0.123 local terms energy: -247.609848 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -723.600739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.600739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.600739 (E_RNA) where: Base-Base interactions energy: -480.179 where: short stacking energy: -218.704 Base-Backbone interact. energy: -1.207 local terms energy: -242.214672 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -62.820 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -707.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.416128 (E_RNA) where: Base-Base interactions energy: -489.364 where: short stacking energy: -201.788 Base-Backbone interact. energy: -1.101 local terms energy: -216.950796 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -63.623 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -632.767351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.767351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.767351 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -180.295 Base-Backbone interact. energy: 3.585 local terms energy: -212.170201 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -585.551626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551626 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -152.366 Base-Backbone interact. energy: 0.093 local terms energy: -205.793410 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -444.601198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.601198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601198 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -124.339 Base-Backbone interact. energy: 2.656 local terms energy: -189.069667 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -29.714 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -490.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.597817 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.099 local terms energy: -166.705888 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -291.459500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459500 (E_RNA) where: Base-Base interactions energy: -158.095 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.046 local terms energy: -133.318311 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -241.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.113449 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -58.674 Base-Backbone interact. energy: 0.193 local terms energy: -132.126701 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.496 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -180.724190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.724190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.724190 (E_RNA) where: Base-Base interactions energy: -60.925 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.840 local terms energy: -118.959314 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -14.160 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -779.665849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.665849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.665849 (E_RNA) where: Base-Base interactions energy: -533.390 where: short stacking energy: -240.984 Base-Backbone interact. energy: -0.443 local terms energy: -245.832111 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -708.620172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.620172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.620172 (E_RNA) where: Base-Base interactions energy: -476.449 where: short stacking energy: -197.573 Base-Backbone interact. energy: -1.296 local terms energy: -230.875280 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -59.450 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: 430 Temperature: 1.000000 Total energy: -690.156764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.156764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.156764 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -198.200 Base-Backbone interact. energy: 0.741 local terms energy: -230.252578 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -620.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.604776 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -174.310 Base-Backbone interact. energy: -1.546 local terms energy: -202.253863 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -599.357505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357505 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.488 local terms energy: -213.861823 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -46.903 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -468.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.560155 (E_RNA) where: Base-Base interactions energy: -287.863 where: short stacking energy: -132.359 Base-Backbone interact. energy: 2.017 local terms energy: -182.714772 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -430.126366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.126366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.126366 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.989 local terms energy: -171.029374 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.174246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.174246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174246 (E_RNA) where: Base-Base interactions energy: -107.036 where: short stacking energy: -72.051 Base-Backbone interact. energy: 3.051 local terms energy: -134.188649 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -286.563082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.563082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563082 (E_RNA) where: Base-Base interactions energy: -141.035 where: short stacking energy: -84.820 Base-Backbone interact. energy: -1.008 local terms energy: -144.520262 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -8.766 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -188.354984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.354984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.354984 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.542 local terms energy: -125.042371 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -778.259136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.259136 (E_RNA) where: Base-Base interactions energy: -527.462 where: short stacking energy: -243.264 Base-Backbone interact. energy: -0.122 local terms energy: -250.674963 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -79.355 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -720.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.291454 (E_RNA) where: Base-Base interactions energy: -496.373 where: short stacking energy: -215.633 Base-Backbone interact. energy: 0.290 local terms energy: -224.208138 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -55.558 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -678.288557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.288557 (E_RNA) where: Base-Base interactions energy: -457.933 where: short stacking energy: -198.615 Base-Backbone interact. energy: 0.077 local terms energy: -220.432602 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -59.595 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -635.721956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.721956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.721956 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -181.219 Base-Backbone interact. energy: 0.390 local terms energy: -216.163326 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -579.423542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423542 (E_RNA) where: Base-Base interactions energy: -375.037 where: short stacking energy: -163.267 Base-Backbone interact. energy: -1.467 local terms energy: -202.919970 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -470.368232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.368232 (E_RNA) where: Base-Base interactions energy: -273.694 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.412 local terms energy: -196.261861 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -444.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.652531 (E_RNA) where: Base-Base interactions energy: -259.923 where: short stacking energy: -119.865 Base-Backbone interact. energy: 2.405 local terms energy: -187.134302 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -225.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.681046 (E_RNA) where: Base-Base interactions energy: -107.052 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.473 local terms energy: -118.156602 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -247.213057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.213057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.213057 (E_RNA) where: Base-Base interactions energy: -112.115 where: short stacking energy: -62.105 Base-Backbone interact. energy: -1.938 local terms energy: -133.160994 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: 3.949 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -195.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.664234 (E_RNA) where: Base-Base interactions energy: -56.267 where: short stacking energy: -51.843 Base-Backbone interact. energy: 0.414 local terms energy: -139.811179 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -24.624 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -779.172655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.172655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.172655 (E_RNA) where: Base-Base interactions energy: -525.801 where: short stacking energy: -248.019 Base-Backbone interact. energy: 0.105 local terms energy: -253.476644 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -79.564 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -727.344973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.344973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.344973 (E_RNA) where: Base-Base interactions energy: -497.944 where: short stacking energy: -214.223 Base-Backbone interact. energy: 0.917 local terms energy: -230.317959 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -682.620954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.620954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.620954 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -194.369 Base-Backbone interact. energy: -0.051 local terms energy: -241.258409 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -63.689 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: 432 Temperature: 1.050000 Total energy: -667.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.281566 (E_RNA) where: Base-Base interactions energy: -455.706 where: short stacking energy: -203.457 Base-Backbone interact. energy: -0.746 local terms energy: -210.829478 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -594.720074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720074 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -177.842 Base-Backbone interact. energy: -0.253 local terms energy: -195.726259 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -44.122 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -449.063593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.063593 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -122.880 Base-Backbone interact. energy: 1.262 local terms energy: -175.008809 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.286 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -451.324188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.324188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.324188 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -131.901 Base-Backbone interact. energy: 1.205 local terms energy: -157.532034 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -267.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.376318 (E_RNA) where: Base-Base interactions energy: -117.054 where: short stacking energy: -60.997 Base-Backbone interact. energy: -1.754 local terms energy: -148.567503 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -198.517646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.517646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.517646 (E_RNA) where: Base-Base interactions energy: -75.978 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.649 local terms energy: -121.890720 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: 16.532 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -249.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.036692 (E_RNA) where: Base-Base interactions energy: -128.271 where: short stacking energy: -68.747 Base-Backbone interact. energy: 0.149 local terms energy: -120.915169 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -29.001 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -772.281174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.281174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.281174 (E_RNA) where: Base-Base interactions energy: -523.416 where: short stacking energy: -247.933 Base-Backbone interact. energy: 2.973 local terms energy: -251.838017 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -721.637266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.637266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.637266 (E_RNA) where: Base-Base interactions energy: -494.998 where: short stacking energy: -208.333 Base-Backbone interact. energy: 0.903 local terms energy: -227.542393 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -698.652060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.652060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.652060 (E_RNA) where: Base-Base interactions energy: -469.610 where: short stacking energy: -207.169 Base-Backbone interact. energy: -0.039 local terms energy: -229.003079 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -655.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.687960 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -183.814 Base-Backbone interact. energy: -0.415 local terms energy: -223.431938 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -57.431 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -613.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.145726 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.472 local terms energy: -199.248067 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -467.981225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.981225 (E_RNA) where: Base-Base interactions energy: -286.691 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.152 local terms energy: -181.137823 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -462.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.009941 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -122.683 Base-Backbone interact. energy: -2.586 local terms energy: -187.739923 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -211.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.073471 (E_RNA) where: Base-Base interactions energy: -72.437 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.374 local terms energy: -138.262315 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -273.487007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.487007 (E_RNA) where: Base-Base interactions energy: -129.002 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.261 local terms energy: -144.224613 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -25.966 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -269.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.560091 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -48.627 Base-Backbone interact. energy: -1.711 local terms energy: -140.224318 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -796.970536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.970536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.970536 (E_RNA) where: Base-Base interactions energy: -534.154 where: short stacking energy: -246.109 Base-Backbone interact. energy: 0.399 local terms energy: -263.216025 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -735.186425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.186425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.186425 (E_RNA) where: Base-Base interactions energy: -516.604 where: short stacking energy: -206.608 Base-Backbone interact. energy: -0.872 local terms energy: -217.710715 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -682.244453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.244453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.244453 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -188.390 Base-Backbone interact. energy: -0.629 local terms energy: -231.219333 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -53.171 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -664.875201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.875201 (E_RNA) where: Base-Base interactions energy: -450.527 where: short stacking energy: -196.477 Base-Backbone interact. energy: -1.566 local terms energy: -212.782404 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -63.504 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -634.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.289938 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.528 local terms energy: -220.707876 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -495.531977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531977 (E_RNA) where: Base-Base interactions energy: -308.351 where: short stacking energy: -148.650 Base-Backbone interact. energy: -1.107 local terms energy: -186.074160 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -479.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.190589 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -146.162 Base-Backbone interact. energy: -1.564 local terms energy: -178.664834 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -232.658684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.658684 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -67.297 Base-Backbone interact. energy: 1.973 local terms energy: -151.803646 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -3.567 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -256.519002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.519002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519002 (E_RNA) where: Base-Base interactions energy: -115.989 where: short stacking energy: -58.730 Base-Backbone interact. energy: 0.368 local terms energy: -140.898880 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -2.855 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -203.988290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.988290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.988290 (E_RNA) where: Base-Base interactions energy: -66.988 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.534 local terms energy: -136.465898 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -797.910149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.910149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.910149 (E_RNA) where: Base-Base interactions energy: -538.705 where: short stacking energy: -258.573 Base-Backbone interact. energy: 0.570 local terms energy: -259.774998 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -79.618 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -726.734253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.734253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.734253 (E_RNA) where: Base-Base interactions energy: -490.320 where: short stacking energy: -201.311 Base-Backbone interact. energy: 0.330 local terms energy: -236.744502 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -29.031 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -664.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.849457 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -188.414 Base-Backbone interact. energy: -1.831 local terms energy: -227.408688 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -654.251971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.251971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.251971 (E_RNA) where: Base-Base interactions energy: -453.141 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.522 local terms energy: -200.589069 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -625.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.758360 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -167.027 Base-Backbone interact. energy: 0.860 local terms energy: -196.535315 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -41.758 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -505.793903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.793903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.793903 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.791 local terms energy: -190.498444 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -34.869 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: 435 Temperature: 1.200000 Total energy: -434.446782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.446782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446782 (E_RNA) where: Base-Base interactions energy: -252.200 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.233 local terms energy: -182.013929 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -27.192 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -271.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.171427 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -67.350 Base-Backbone interact. energy: 0.105 local terms energy: -148.005066 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -197.989468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.989468 (E_RNA) where: Base-Base interactions energy: -64.368 where: short stacking energy: -44.256 Base-Backbone interact. energy: 7.120 local terms energy: -140.741983 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: 6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -204.865541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.865541 (E_RNA) where: Base-Base interactions energy: -75.995 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.804 local terms energy: -128.066795 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -788.318670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.318670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.318670 (E_RNA) where: Base-Base interactions energy: -521.323 where: short stacking energy: -230.218 Base-Backbone interact. energy: -0.178 local terms energy: -266.817560 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -81.504 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -727.618126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.618126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.618126 (E_RNA) where: Base-Base interactions energy: -511.939 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.363 local terms energy: -215.315566 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -61.570 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -679.656227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.656227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.656227 (E_RNA) where: Base-Base interactions energy: -457.122 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.380 local terms energy: -222.154019 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -645.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.024161 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -184.390 Base-Backbone interact. energy: -0.246 local terms energy: -213.149667 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -54.412 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -609.839445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839445 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -173.029 Base-Backbone interact. energy: 0.059 local terms energy: -188.856949 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -516.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517028 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.572 local terms energy: -183.134209 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -427.829656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.829656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.829656 (E_RNA) where: Base-Base interactions energy: -252.619 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.897 local terms energy: -174.313601 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -36.936 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -222.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.880289 (E_RNA) where: Base-Base interactions energy: -88.340 where: short stacking energy: -62.534 Base-Backbone interact. energy: 0.544 local terms energy: -135.084295 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -20.768 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -199.147176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.147176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.147176 (E_RNA) where: Base-Base interactions energy: -64.397 where: short stacking energy: -40.337 Base-Backbone interact. energy: -1.552 local terms energy: -133.198551 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -189.186896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.186896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.186896 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -54.007 Base-Backbone interact. energy: 1.043 local terms energy: -122.757260 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 2.445 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -794.417725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.417725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.417725 (E_RNA) where: Base-Base interactions energy: -526.342 where: short stacking energy: -247.918 Base-Backbone interact. energy: 0.214 local terms energy: -268.289933 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -730.576011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.576011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.576011 (E_RNA) where: Base-Base interactions energy: -495.372 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.745 local terms energy: -234.458831 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -678.804587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.804587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.804587 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -199.465 Base-Backbone interact. energy: -1.649 local terms energy: -226.540343 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -646.533000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.533000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533000 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.568 local terms energy: -223.214144 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -624.841455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.841455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.841455 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.511 local terms energy: -210.265062 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -536.942817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.942817 (E_RNA) where: Base-Base interactions energy: -346.633 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.379 local terms energy: -189.931402 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -421.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.135074 (E_RNA) where: Base-Base interactions energy: -242.949 where: short stacking energy: -107.871 Base-Backbone interact. energy: 0.725 local terms energy: -178.910416 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -232.035002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.035002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.035002 (E_RNA) where: Base-Base interactions energy: -84.232 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.223 local terms energy: -147.580481 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -19.259 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -225.291126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291126 (E_RNA) where: Base-Base interactions energy: -112.928 where: short stacking energy: -60.812 Base-Backbone interact. energy: 1.757 local terms energy: -114.119935 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -20.579 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -190.357003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.357003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.357003 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.381 local terms energy: -136.754866 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: 11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -776.887319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.887319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.887319 (E_RNA) where: Base-Base interactions energy: -527.570 where: short stacking energy: -246.830 Base-Backbone interact. energy: -0.299 local terms energy: -249.018837 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -736.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.696109 (E_RNA) where: Base-Base interactions energy: -501.899 where: short stacking energy: -208.559 Base-Backbone interact. energy: 1.770 local terms energy: -236.567426 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -666.538519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.538519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.538519 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -200.797 Base-Backbone interact. energy: -0.392 local terms energy: -214.688567 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -615.809902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.809902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.809902 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.753 local terms energy: -218.619386 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -603.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335460 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.423 local terms energy: -206.344026 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -46.226 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -576.542095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542095 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.532 local terms energy: -197.658367 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -34.284 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -417.999223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.999223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999223 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -144.082 Base-Backbone interact. energy: -1.170 local terms energy: -184.385239 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -211.552060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.552060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.552060 (E_RNA) where: Base-Base interactions energy: -78.972 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.097 local terms energy: -132.482828 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -6.789 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -228.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.415926 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -80.351 Base-Backbone interact. energy: 4.229 local terms energy: -128.123324 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -202.657655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.657655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.657655 (E_RNA) where: Base-Base interactions energy: -94.289 where: short stacking energy: -47.663 Base-Backbone interact. energy: -1.258 local terms energy: -107.110127 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.427 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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -769.230998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.230998 (E_RNA) where: Base-Base interactions energy: -523.077 where: short stacking energy: -234.421 Base-Backbone interact. energy: 2.341 local terms energy: -248.494780 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -732.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.250133 (E_RNA) where: Base-Base interactions energy: -487.054 where: short stacking energy: -206.312 Base-Backbone interact. energy: 1.200 local terms energy: -246.395860 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -63.836 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -672.833625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.833625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.833625 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -193.593 Base-Backbone interact. energy: -0.140 local terms energy: -227.767514 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -638.773115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.773115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773115 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -185.260 Base-Backbone interact. energy: -1.550 local terms energy: -215.972833 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -51.509 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.976031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976031 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.900 local terms energy: -196.803252 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -24.611 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -540.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748683 (E_RNA) where: Base-Base interactions energy: -339.502 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.215 local terms energy: -201.032479 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -403.779152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.779152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.779152 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.974 local terms energy: -172.304211 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -246.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458733 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -69.306 Base-Backbone interact. energy: 1.169 local terms energy: -151.652043 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -220.928085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928085 (E_RNA) where: Base-Base interactions energy: -79.839 where: short stacking energy: -58.392 Base-Backbone interact. energy: -1.169 local terms energy: -139.919656 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -197.139702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.139702 (E_RNA) where: Base-Base interactions energy: -59.595 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.166 local terms energy: -137.378625 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: 5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -790.804312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.804312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.804312 (E_RNA) where: Base-Base interactions energy: -535.369 where: short stacking energy: -246.230 Base-Backbone interact. energy: -0.158 local terms energy: -255.276918 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -72.716 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -726.128477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.128477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.128477 (E_RNA) where: Base-Base interactions energy: -500.027 where: short stacking energy: -191.709 Base-Backbone interact. energy: 0.620 local terms energy: -226.721922 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -58.576 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: 440 Temperature: 1.000000 Total energy: -646.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.094606 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -189.903 Base-Backbone interact. energy: -1.184 local terms energy: -213.328311 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -52.975 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -678.627002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.627002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.627002 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -194.261 Base-Backbone interact. energy: 1.249 local terms energy: -231.776507 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -600.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567826 (E_RNA) where: Base-Base interactions energy: -389.157 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.750 local terms energy: -210.661057 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -547.965829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965829 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.864 local terms energy: -199.473445 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -38.838 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -455.959198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959198 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -143.000 Base-Backbone interact. energy: 0.026 local terms energy: -178.470632 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -232.000222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000222 (E_RNA) where: Base-Base interactions energy: -101.487 where: short stacking energy: -75.160 Base-Backbone interact. energy: 0.887 local terms energy: -131.400156 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -210.639685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639685 (E_RNA) where: Base-Base interactions energy: -81.203 where: short stacking energy: -62.168 Base-Backbone interact. energy: -1.867 local terms energy: -127.569601 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -189.796670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.796670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.796670 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -56.894 Base-Backbone interact. energy: -1.024 local terms energy: -113.097092 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -4.290 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -790.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.419629 (E_RNA) where: Base-Base interactions energy: -540.674 where: short stacking energy: -247.800 Base-Backbone interact. energy: -0.183 local terms energy: -249.563522 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -734.501175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.501175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.501175 (E_RNA) where: Base-Base interactions energy: -482.375 where: short stacking energy: -199.344 Base-Backbone interact. energy: -1.357 local terms energy: -250.768612 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -616.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.388547 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -179.562 Base-Backbone interact. energy: 0.623 local terms energy: -206.258601 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -666.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.955163 (E_RNA) where: Base-Base interactions energy: -453.013 where: short stacking energy: -199.855 Base-Backbone interact. energy: -0.591 local terms energy: -213.351451 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -606.521630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521630 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -172.205 Base-Backbone interact. energy: 0.538 local terms energy: -199.529932 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -532.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.656563 (E_RNA) where: Base-Base interactions energy: -348.574 where: short stacking energy: -155.980 Base-Backbone interact. energy: 0.913 local terms energy: -184.995116 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -38.458 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -482.114930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.114930 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.280 local terms energy: -172.319209 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -41.940 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -314.497307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.497307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.497307 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -98.312 Base-Backbone interact. energy: -1.185 local terms energy: -150.612448 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -207.902267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902267 (E_RNA) where: Base-Base interactions energy: -77.889 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.583 local terms energy: -129.430113 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -204.017600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.017600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017600 (E_RNA) where: Base-Base interactions energy: -73.960 where: short stacking energy: -53.044 Base-Backbone interact. energy: 3.945 local terms energy: -134.002607 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: 3.454 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -818.330369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.330369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.330369 (E_RNA) where: Base-Base interactions energy: -559.296 where: short stacking energy: -240.261 Base-Backbone interact. energy: -0.263 local terms energy: -258.771367 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -727.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.055364 (E_RNA) where: Base-Base interactions energy: -501.085 where: short stacking energy: -212.691 Base-Backbone interact. energy: -2.210 local terms energy: -223.760979 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -691.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.661333 (E_RNA) where: Base-Base interactions energy: -456.588 where: short stacking energy: -208.331 Base-Backbone interact. energy: 3.321 local terms energy: -238.394669 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -608.574124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574124 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.481 local terms energy: -208.703239 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -618.045421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.045421 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -167.910 Base-Backbone interact. energy: 0.299 local terms energy: -208.467347 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -548.804758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804758 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -151.159 Base-Backbone interact. energy: -1.491 local terms energy: -184.675163 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -468.142819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.142819 (E_RNA) where: Base-Base interactions energy: -281.992 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.322 local terms energy: -185.829053 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -305.286804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286804 (E_RNA) where: Base-Base interactions energy: -163.488 where: short stacking energy: -102.613 Base-Backbone interact. energy: -1.173 local terms energy: -140.625535 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -197.848670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848670 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -44.581 Base-Backbone interact. energy: -2.285 local terms energy: -139.671518 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -31.009 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -192.676510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.676510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.676510 (E_RNA) where: Base-Base interactions energy: -59.527 where: short stacking energy: -58.623 Base-Backbone interact. energy: 2.885 local terms energy: -136.034775 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.695 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -786.587936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.587936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.587936 (E_RNA) where: Base-Base interactions energy: -524.811 where: short stacking energy: -246.506 Base-Backbone interact. energy: -0.130 local terms energy: -261.647619 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -714.640080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.640080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.640080 (E_RNA) where: Base-Base interactions energy: -487.180 where: short stacking energy: -216.310 Base-Backbone interact. energy: -2.856 local terms energy: -224.604248 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -679.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.896322 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -192.020 Base-Backbone interact. energy: -1.028 local terms energy: -236.052819 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -628.783637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.783637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.783637 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -172.000 Base-Backbone interact. energy: -1.632 local terms energy: -211.859688 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -602.624916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624916 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.235 local terms energy: -196.968240 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -581.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127271 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.578 local terms energy: -185.970336 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -451.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.104926 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -132.853 Base-Backbone interact. energy: -1.226 local terms energy: -168.811489 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -290.986589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.986589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.986589 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -75.200 Base-Backbone interact. energy: -1.688 local terms energy: -156.555408 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -11.966 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -222.164899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.164899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.164899 (E_RNA) where: Base-Base interactions energy: -75.219 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.807 local terms energy: -146.138934 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -222.918800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.918800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.918800 (E_RNA) where: Base-Base interactions energy: -93.686 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.006 local terms energy: -129.227096 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -747.934660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.934660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.934660 (E_RNA) where: Base-Base interactions energy: -502.797 where: short stacking energy: -203.125 Base-Backbone interact. energy: -0.433 local terms energy: -244.705341 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -34.846 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -769.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.967557 (E_RNA) where: Base-Base interactions energy: -518.887 where: short stacking energy: -229.323 Base-Backbone interact. energy: 0.358 local terms energy: -251.438383 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -691.421392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.421392 (E_RNA) where: Base-Base interactions energy: -457.501 where: short stacking energy: -197.502 Base-Backbone interact. energy: 2.316 local terms energy: -236.236998 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -646.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.568267 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -170.800 Base-Backbone interact. energy: -1.618 local terms energy: -219.038933 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -47.098 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -624.384193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384193 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -173.624 Base-Backbone interact. energy: 3.569 local terms energy: -217.984687 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -50.576 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -561.785392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785392 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -148.253 Base-Backbone interact. energy: 0.312 local terms energy: -181.259205 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.648 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: 444 Temperature: 1.200000 Total energy: -472.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497798 (E_RNA) where: Base-Base interactions energy: -291.908 where: short stacking energy: -129.927 Base-Backbone interact. energy: -2.333 local terms energy: -178.256556 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -274.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.073577 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -80.110 Base-Backbone interact. energy: -1.124 local terms energy: -130.427092 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -208.282215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.282215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.282215 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -50.756 Base-Backbone interact. energy: -3.404 local terms energy: -117.299686 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 2.077 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -193.176443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.176443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.176443 (E_RNA) where: Base-Base interactions energy: -77.002 where: short stacking energy: -65.839 Base-Backbone interact. energy: 1.570 local terms energy: -117.744301 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: 7.691 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -737.932327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.932327 (E_RNA) where: Base-Base interactions energy: -495.839 where: short stacking energy: -205.327 Base-Backbone interact. energy: 0.340 local terms energy: -242.432763 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -66.484 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -779.024827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.024827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.024827 (E_RNA) where: Base-Base interactions energy: -514.573 where: short stacking energy: -236.497 Base-Backbone interact. energy: -0.081 local terms energy: -264.371332 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -75.930 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: 445 Temperature: 1.000000 Total energy: -691.486873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.486873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.486873 (E_RNA) where: Base-Base interactions energy: -467.667 where: short stacking energy: -208.082 Base-Backbone interact. energy: -0.270 local terms energy: -223.549965 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -650.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843212 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -173.642 Base-Backbone interact. energy: 0.451 local terms energy: -225.680621 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -569.823209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823209 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.820 local terms energy: -186.554839 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -552.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312726 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.058 local terms energy: -205.488571 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -459.608610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.608610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608610 (E_RNA) where: Base-Base interactions energy: -302.352 where: short stacking energy: -125.070 Base-Backbone interact. energy: -1.583 local terms energy: -155.674133 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -236.525554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525554 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.364 local terms energy: -152.734520 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -236.891026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891026 (E_RNA) where: Base-Base interactions energy: -115.705 where: short stacking energy: -61.708 Base-Backbone interact. energy: -0.421 local terms energy: -120.765229 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -183.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.319007 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -42.719 Base-Backbone interact. energy: -1.325 local terms energy: -124.623859 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: 8.889 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -787.480703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.480703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.480703 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -252.042 Base-Backbone interact. energy: -0.135 local terms energy: -249.328431 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -725.116445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.116445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.116445 (E_RNA) where: Base-Base interactions energy: -499.854 where: short stacking energy: -205.134 Base-Backbone interact. energy: 1.510 local terms energy: -226.772491 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -62.184 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -661.296159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.296159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.296159 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -183.577 Base-Backbone interact. energy: -1.250 local terms energy: -229.504559 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -54.099 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -682.387821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.387821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.387821 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.169 local terms energy: -219.206962 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -62.392 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -596.574700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574700 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.129 local terms energy: -195.306653 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -590.320217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320217 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.479 local terms energy: -209.568610 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -464.431958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.431958 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.898 local terms energy: -181.180424 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -212.854081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.854081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854081 (E_RNA) where: Base-Base interactions energy: -77.716 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.598 local terms energy: -134.540674 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: 8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -204.207860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.207860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.207860 (E_RNA) where: Base-Base interactions energy: -84.669 where: short stacking energy: -48.152 Base-Backbone interact. energy: 0.371 local terms energy: -119.909257 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -208.015218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.015218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015218 (E_RNA) where: Base-Base interactions energy: -64.877 where: short stacking energy: -52.294 Base-Backbone interact. energy: 2.679 local terms energy: -145.816581 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: 3.039 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -785.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.392836 (E_RNA) where: Base-Base interactions energy: -537.221 where: short stacking energy: -239.133 Base-Backbone interact. energy: -0.011 local terms energy: -248.160768 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -736.982764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.982764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.982764 (E_RNA) where: Base-Base interactions energy: -499.899 where: short stacking energy: -211.136 Base-Backbone interact. energy: -0.073 local terms energy: -237.010451 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -63.170 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: 447 Temperature: 1.000000 Total energy: -666.513126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.513126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.513126 (E_RNA) where: Base-Base interactions energy: -473.506 where: short stacking energy: -183.744 Base-Backbone interact. energy: -0.310 local terms energy: -192.697493 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -45.608 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -667.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.466844 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -199.211 Base-Backbone interact. energy: -1.044 local terms energy: -229.985340 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -62.266 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -611.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948627 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -169.909 Base-Backbone interact. energy: 0.429 local terms energy: -203.027521 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -568.413625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413625 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -181.261 Base-Backbone interact. energy: 3.137 local terms energy: -167.925083 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -46.203 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: 447 Temperature: 1.200000 Total energy: -477.617265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.617265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617265 (E_RNA) where: Base-Base interactions energy: -297.783 where: short stacking energy: -131.428 Base-Backbone interact. energy: 0.231 local terms energy: -180.065490 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -235.672715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.672715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.672715 (E_RNA) where: Base-Base interactions energy: -87.936 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.876 local terms energy: -146.860936 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.124 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -229.377504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377504 (E_RNA) where: Base-Base interactions energy: -97.803 where: short stacking energy: -66.876 Base-Backbone interact. energy: -1.146 local terms energy: -130.428261 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -194.501364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.501364 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -56.484 Base-Backbone interact. energy: -1.532 local terms energy: -125.374724 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -774.968456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.968456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.968456 (E_RNA) where: Base-Base interactions energy: -518.750 where: short stacking energy: -241.307 Base-Backbone interact. energy: -0.116 local terms energy: -256.101991 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -725.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481232 (E_RNA) where: Base-Base interactions energy: -485.864 where: short stacking energy: -216.169 Base-Backbone interact. energy: 0.107 local terms energy: -239.723779 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -65.147 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -701.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.254521 (E_RNA) where: Base-Base interactions energy: -465.304 where: short stacking energy: -201.586 Base-Backbone interact. energy: -0.611 local terms energy: -235.339944 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -33.525 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -656.434481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.434481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.434481 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -188.650 Base-Backbone interact. energy: -1.667 local terms energy: -232.395221 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -606.836939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836939 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -169.576 Base-Backbone interact. energy: 0.523 local terms energy: -211.935670 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -588.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932080 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.639 local terms energy: -211.092860 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -57.441 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -485.873351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.873351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873351 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.760 local terms energy: -178.686636 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -26.593 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -229.208952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.208952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.208952 (E_RNA) where: Base-Base interactions energy: -84.972 where: short stacking energy: -68.098 Base-Backbone interact. energy: 0.123 local terms energy: -144.359982 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -195.809609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.809609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.809609 (E_RNA) where: Base-Base interactions energy: -48.399 where: short stacking energy: -37.620 Base-Backbone interact. energy: 0.507 local terms energy: -147.918166 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 2.190 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -196.732860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.732860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.732860 (E_RNA) where: Base-Base interactions energy: -73.179 where: short stacking energy: -70.488 Base-Backbone interact. energy: -1.249 local terms energy: -122.304749 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 3.345 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -788.074002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.074002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.074002 (E_RNA) where: Base-Base interactions energy: -530.222 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.860 local terms energy: -256.992321 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -730.429391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.429391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.429391 (E_RNA) where: Base-Base interactions energy: -484.134 where: short stacking energy: -211.822 Base-Backbone interact. energy: 0.809 local terms energy: -247.103683 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -679.985071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.985071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.985071 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -213.168 Base-Backbone interact. energy: -0.179 local terms energy: -231.089060 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -635.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.011452 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.601 local terms energy: -210.376615 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -53.228 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -603.376784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376784 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.266 local terms energy: -195.694067 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -585.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794894 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -163.428 Base-Backbone interact. energy: 1.535 local terms energy: -207.551693 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -49.941 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: 449 Temperature: 1.200000 Total energy: -444.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.705400 (E_RNA) where: Base-Base interactions energy: -266.029 where: short stacking energy: -124.059 Base-Backbone interact. energy: 2.874 local terms energy: -181.550096 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -29.856 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -294.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.298243 (E_RNA) where: Base-Base interactions energy: -145.164 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.610 local terms energy: -148.524401 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -6.298 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -204.089101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.089101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089101 (E_RNA) where: Base-Base interactions energy: -76.018 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.430 local terms energy: -127.640687 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -195.194432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.194432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.194432 (E_RNA) where: Base-Base interactions energy: -61.366 where: short stacking energy: -49.639 Base-Backbone interact. energy: -1.134 local terms energy: -132.694639 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: 8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -795.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.661715 (E_RNA) where: Base-Base interactions energy: -546.096 where: short stacking energy: -243.456 Base-Backbone interact. energy: -0.149 local terms energy: -249.416526 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -70.162 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -715.049171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.049171 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.360 local terms energy: -224.627812 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -656.153681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.153681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.153681 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -186.979 Base-Backbone interact. energy: -1.434 local terms energy: -222.953093 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -58.296 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -681.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.837664 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -201.876 Base-Backbone interact. energy: -0.016 local terms energy: -236.309068 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -62.668 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -610.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434943 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.439 local terms energy: -218.638783 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -58.272 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -598.414764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414764 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.160 local terms energy: -206.206876 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -49.253 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -404.823176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.823176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.823176 (E_RNA) where: Base-Base interactions energy: -235.394 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.489 local terms energy: -168.940008 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -260.893174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.893174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.893174 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.613 local terms energy: -146.159253 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -28.113 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -203.556414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556414 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -64.468 Base-Backbone interact. energy: -1.195 local terms energy: -136.509669 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.362 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -184.020050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.020050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.020050 (E_RNA) where: Base-Base interactions energy: -59.169 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.410 local terms energy: -124.441237 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -788.645225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.645225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.645225 (E_RNA) where: Base-Base interactions energy: -538.499 where: short stacking energy: -240.373 Base-Backbone interact. energy: -0.617 local terms energy: -249.528662 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -737.941225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.941225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.941225 (E_RNA) where: Base-Base interactions energy: -517.929 where: short stacking energy: -212.472 Base-Backbone interact. energy: -0.862 local terms energy: -219.150886 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -651.826308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.826308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826308 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -191.315 Base-Backbone interact. energy: -1.247 local terms energy: -209.034105 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -62.651 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -671.681923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.681923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.681923 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.840 local terms energy: -222.785492 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -58.115 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: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -639.102411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.102411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102411 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -179.528 Base-Backbone interact. energy: 1.376 local terms energy: -223.370657 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -575.690560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690560 (E_RNA) where: Base-Base interactions energy: -381.700 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.599 local terms energy: -193.392006 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -420.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005822 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.157 local terms energy: -166.642440 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -34.622 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -311.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075953 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.784 local terms energy: -156.181398 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -14.943 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -202.807033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.807033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.807033 (E_RNA) where: Base-Base interactions energy: -67.449 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.674 local terms energy: -134.684059 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -193.537073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.537073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.537073 (E_RNA) where: Base-Base interactions energy: -83.765 where: short stacking energy: -52.040 Base-Backbone interact. energy: 0.581 local terms energy: -110.353072 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: 11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -791.116028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.116028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.116028 (E_RNA) where: Base-Base interactions energy: -532.180 where: short stacking energy: -223.828 Base-Backbone interact. energy: -0.381 local terms energy: -258.555914 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -744.135654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.135654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.135654 (E_RNA) where: Base-Base interactions energy: -500.994 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.991 local terms energy: -242.151500 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -687.555589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.555589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.555589 (E_RNA) where: Base-Base interactions energy: -472.134 where: short stacking energy: -200.314 Base-Backbone interact. energy: 0.095 local terms energy: -215.515723 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -55.890 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -639.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462344 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -184.579 Base-Backbone interact. energy: -1.831 local terms energy: -214.721606 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -605.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454257 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -172.275 Base-Backbone interact. energy: 0.385 local terms energy: -209.765664 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -56.613 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -584.475902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475902 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -159.437 Base-Backbone interact. energy: -2.597 local terms energy: -186.696859 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -426.214073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.214073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214073 (E_RNA) where: Base-Base interactions energy: -251.633 where: short stacking energy: -144.982 Base-Backbone interact. energy: -1.034 local terms energy: -173.547487 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -25.508 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -293.839696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839696 (E_RNA) where: Base-Base interactions energy: -151.487 where: short stacking energy: -91.079 Base-Backbone interact. energy: 2.392 local terms energy: -144.743983 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -223.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.219589 (E_RNA) where: Base-Base interactions energy: -88.135 where: short stacking energy: -68.761 Base-Backbone interact. energy: 0.279 local terms energy: -135.363560 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -196.457935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.457935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457935 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.847 local terms energy: -138.185883 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: 9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -777.174180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.174180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.174180 (E_RNA) where: Base-Base interactions energy: -522.979 where: short stacking energy: -236.235 Base-Backbone interact. energy: -0.191 local terms energy: -254.004423 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -74.621 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -731.755263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.755263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.755263 (E_RNA) where: Base-Base interactions energy: -498.656 where: short stacking energy: -205.959 Base-Backbone interact. energy: 0.326 local terms energy: -233.425068 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -59.877 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: 453 Temperature: 1.000000 Total energy: -685.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.661851 (E_RNA) where: Base-Base interactions energy: -460.568 where: short stacking energy: -204.194 Base-Backbone interact. energy: -0.294 local terms energy: -224.800101 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -623.141679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.141679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.141679 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.127 local terms energy: -207.791101 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -633.423599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.423599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.423599 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -184.252 Base-Backbone interact. energy: -0.964 local terms energy: -206.614810 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -50.083 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -583.740357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740357 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.823 local terms energy: -187.727087 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -407.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.900929 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -102.941 Base-Backbone interact. energy: -1.081 local terms energy: -181.957950 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -323.234156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.234156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.234156 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -103.668 Base-Backbone interact. energy: -2.006 local terms energy: -144.590520 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -203.935281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.935281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.935281 (E_RNA) where: Base-Base interactions energy: -93.460 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.849 local terms energy: -109.625747 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -8.715 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -188.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.747473 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -55.222 Base-Backbone interact. energy: 0.609 local terms energy: -127.223702 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: 15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -798.117872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.117872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.117872 (E_RNA) where: Base-Base interactions energy: -536.244 where: short stacking energy: -256.165 Base-Backbone interact. energy: 0.108 local terms energy: -261.981438 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -43.092 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -729.125102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.125102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.125102 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -213.043 Base-Backbone interact. energy: -0.010 local terms energy: -235.431089 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -676.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194974 (E_RNA) where: Base-Base interactions energy: -461.612 where: short stacking energy: -196.681 Base-Backbone interact. energy: -0.153 local terms energy: -214.429846 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -624.326003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.326003 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.593 local terms energy: -212.206682 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -622.776783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.776783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.776783 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -172.092 Base-Backbone interact. energy: 1.263 local terms energy: -185.321791 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -599.044929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044929 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -183.076 Base-Backbone interact. energy: 0.564 local terms energy: -211.023843 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -442.025383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025383 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -137.374 Base-Backbone interact. energy: 0.497 local terms energy: -185.932312 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -42.874 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: 454 Temperature: 1.250000 Total energy: -287.215689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215689 (E_RNA) where: Base-Base interactions energy: -135.296 where: short stacking energy: -87.224 Base-Backbone interact. energy: -0.928 local terms energy: -150.991666 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -217.395410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395410 (E_RNA) where: Base-Base interactions energy: -92.164 where: short stacking energy: -51.718 Base-Backbone interact. energy: -0.598 local terms energy: -124.632829 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: 7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -196.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.651000 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -50.918 Base-Backbone interact. energy: 1.164 local terms energy: -133.769114 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -14.737 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -793.669633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.669633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.669633 (E_RNA) where: Base-Base interactions energy: -540.361 where: short stacking energy: -246.948 Base-Backbone interact. energy: -1.657 local terms energy: -251.651923 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -74.650 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -712.657185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.657185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.657185 (E_RNA) where: Base-Base interactions energy: -488.879 where: short stacking energy: -206.758 Base-Backbone interact. energy: -1.079 local terms energy: -222.699516 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -667.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.887991 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -197.119 Base-Backbone interact. energy: -0.748 local terms energy: -226.459544 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -616.180538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.180538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.180538 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.654 local terms energy: -214.026491 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -36.096 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -593.300927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300927 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -166.815 Base-Backbone interact. energy: 0.243 local terms energy: -197.164537 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -618.059835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.059835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059835 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.652 local terms energy: -209.395846 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -37.891 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -461.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309452 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -145.088 Base-Backbone interact. energy: 4.044 local terms energy: -180.277671 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -287.421550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.421550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.421550 (E_RNA) where: Base-Base interactions energy: -147.735 where: short stacking energy: -92.954 Base-Backbone interact. energy: -1.052 local terms energy: -138.634886 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -200.442216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.442216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.442216 (E_RNA) where: Base-Base interactions energy: -76.094 where: short stacking energy: -49.642 Base-Backbone interact. energy: 2.135 local terms energy: -126.483203 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: 10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -196.461087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.461087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.461087 (E_RNA) where: Base-Base interactions energy: -76.566 where: short stacking energy: -62.721 Base-Backbone interact. energy: 2.243 local terms energy: -122.137561 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: 8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -787.382565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.382565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.382565 (E_RNA) where: Base-Base interactions energy: -531.127 where: short stacking energy: -246.281 Base-Backbone interact. energy: -0.133 local terms energy: -256.122848 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -75.176 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -727.205310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.205310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.205310 (E_RNA) where: Base-Base interactions energy: -487.216 where: short stacking energy: -195.937 Base-Backbone interact. energy: -1.149 local terms energy: -238.840299 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -640.316966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.316966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.316966 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -173.448 Base-Backbone interact. energy: 0.846 local terms energy: -217.933395 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -51.596 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -662.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.849284 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -181.800 Base-Backbone interact. energy: -1.079 local terms energy: -218.716465 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -55.460 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -608.631171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631171 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -167.649 Base-Backbone interact. energy: 2.138 local terms energy: -194.653307 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -618.806834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.806834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.806834 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -174.560 Base-Backbone interact. energy: 1.766 local terms energy: -203.354226 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -459.311137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.311137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.311137 (E_RNA) where: Base-Base interactions energy: -275.803 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.221 local terms energy: -183.287526 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -272.431714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.431714 (E_RNA) where: Base-Base interactions energy: -130.532 where: short stacking energy: -90.492 Base-Backbone interact. energy: 0.085 local terms energy: -141.984392 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -12.691 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -203.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.975089 (E_RNA) where: Base-Base interactions energy: -72.249 where: short stacking energy: -65.349 Base-Backbone interact. energy: 0.018 local terms energy: -131.744062 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: 8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -218.841813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.841813 (E_RNA) where: Base-Base interactions energy: -96.364 where: short stacking energy: -62.188 Base-Backbone interact. energy: 1.084 local terms energy: -123.562598 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -781.981446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.981446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.981446 (E_RNA) where: Base-Base interactions energy: -530.971 where: short stacking energy: -242.242 Base-Backbone interact. energy: -0.009 local terms energy: -251.001727 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -75.853 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -756.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.652029 (E_RNA) where: Base-Base interactions energy: -508.628 where: short stacking energy: -211.014 Base-Backbone interact. energy: 0.273 local terms energy: -248.297444 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -627.999165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.999165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.999165 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.158 local terms energy: -205.641645 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -52.329 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: 457 Temperature: 1.050000 Total energy: -645.992588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.992588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.992588 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.280 local terms energy: -210.717591 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -52.420 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -621.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014902 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -177.811 Base-Backbone interact. energy: -0.381 local terms energy: -198.483748 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -595.871319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871319 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -183.628 Base-Backbone interact. energy: -0.857 local terms energy: -187.223901 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -457.128979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.128979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128979 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.424 local terms energy: -188.814651 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -40.562 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: 457 Temperature: 1.250000 Total energy: -281.829688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.829688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.829688 (E_RNA) where: Base-Base interactions energy: -137.935 where: short stacking energy: -90.120 Base-Backbone interact. energy: 0.497 local terms energy: -144.392060 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -11.035 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -209.934076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.934076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.934076 (E_RNA) where: Base-Base interactions energy: -75.183 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.138 local terms energy: -134.612720 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: 3.173 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -185.033986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.033986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.033986 (E_RNA) where: Base-Base interactions energy: -65.395 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.464 local terms energy: -119.174878 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -17.122 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -782.633917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.633917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.633917 (E_RNA) where: Base-Base interactions energy: -533.490 where: short stacking energy: -230.626 Base-Backbone interact. energy: -0.190 local terms energy: -248.954129 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -742.131491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.131491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.131491 (E_RNA) where: Base-Base interactions energy: -508.335 where: short stacking energy: -216.312 Base-Backbone interact. energy: -0.663 local terms energy: -233.133855 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -66.164 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -675.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.365159 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.763 local terms energy: -234.329614 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -620.348048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.348048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348048 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -170.860 Base-Backbone interact. energy: -1.187 local terms energy: -204.988929 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -646.276701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.276701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.276701 (E_RNA) where: Base-Base interactions energy: -449.668 where: short stacking energy: -190.795 Base-Backbone interact. energy: 3.785 local terms energy: -200.393191 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -56.187 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: 458 Temperature: 1.150000 Total energy: -581.489307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489307 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.632 local terms energy: -204.192911 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -47.135 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -456.089487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089487 (E_RNA) where: Base-Base interactions energy: -272.558 where: short stacking energy: -134.252 Base-Backbone interact. energy: -1.479 local terms energy: -182.052322 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -289.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.739802 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -64.631 Base-Backbone interact. energy: -1.360 local terms energy: -147.185264 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -263.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.997294 (E_RNA) where: Base-Base interactions energy: -102.343 where: short stacking energy: -65.695 Base-Backbone interact. energy: -1.035 local terms energy: -160.619392 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -269.843068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.843068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.843068 (E_RNA) where: Base-Base interactions energy: -116.075 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.362 local terms energy: -153.406183 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -791.781890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.781890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.781890 (E_RNA) where: Base-Base interactions energy: -541.406 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.176 local terms energy: -250.199950 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -72.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -734.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.126894 (E_RNA) where: Base-Base interactions energy: -502.476 where: short stacking energy: -213.414 Base-Backbone interact. energy: -0.693 local terms energy: -230.958225 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -656.734766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.734766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.734766 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -184.592 Base-Backbone interact. energy: -1.259 local terms energy: -214.661804 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -631.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.703278 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.666 local terms energy: -194.069775 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.241 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -587.909242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909242 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.348 local terms energy: -186.141368 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -576.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430337 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -142.626 Base-Backbone interact. energy: 0.010 local terms energy: -199.476460 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -499.009463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.009463 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -132.358 Base-Backbone interact. energy: 1.485 local terms energy: -175.542828 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -29.214 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -302.562816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.562816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.562816 (E_RNA) where: Base-Base interactions energy: -167.189 where: short stacking energy: -94.581 Base-Backbone interact. energy: 2.274 local terms energy: -137.647472 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -193.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.375620 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.460 local terms energy: -121.826608 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: 11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -216.425905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.425905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.425905 (E_RNA) where: Base-Base interactions energy: -91.429 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.150 local terms energy: -124.846751 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -792.369853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.369853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.369853 (E_RNA) where: Base-Base interactions energy: -558.105 where: short stacking energy: -242.032 Base-Backbone interact. energy: -0.862 local terms energy: -233.402582 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -729.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.282661 (E_RNA) where: Base-Base interactions energy: -491.850 where: short stacking energy: -206.999 Base-Backbone interact. energy: -0.548 local terms energy: -236.884684 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -661.898190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.898190 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.463 local terms energy: -225.334930 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -672.869794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.869794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.869794 (E_RNA) where: Base-Base interactions energy: -466.265 where: short stacking energy: -202.571 Base-Backbone interact. energy: -0.918 local terms energy: -205.687076 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -658.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.943816 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -194.665 Base-Backbone interact. energy: -1.230 local terms energy: -214.466658 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -537.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515690 (E_RNA) where: Base-Base interactions energy: -337.756 where: short stacking energy: -150.818 Base-Backbone interact. energy: -1.739 local terms energy: -198.020562 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -475.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.259613 (E_RNA) where: Base-Base interactions energy: -324.310 where: short stacking energy: -117.981 Base-Backbone interact. energy: -1.912 local terms energy: -149.037784 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.148 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -278.998596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.998596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998596 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -74.590 Base-Backbone interact. energy: -1.694 local terms energy: -134.665765 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -242.464371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.464371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.464371 (E_RNA) where: Base-Base interactions energy: -104.354 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.958 local terms energy: -137.151847 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -194.114291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114291 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -47.214 Base-Backbone interact. energy: -1.286 local terms energy: -133.524285 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: 16.544 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -800.314653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.314653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.314653 (E_RNA) where: Base-Base interactions energy: -530.051 where: short stacking energy: -230.849 Base-Backbone interact. energy: -2.221 local terms energy: -268.042131 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -77.132 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -724.129169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.129169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.129169 (E_RNA) where: Base-Base interactions energy: -485.039 where: short stacking energy: -208.746 Base-Backbone interact. energy: -0.188 local terms energy: -238.902468 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -659.225051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.225051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.225051 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -186.879 Base-Backbone interact. energy: 2.245 local terms energy: -215.954121 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -30.346 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -653.762942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.762942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.762942 (E_RNA) where: Base-Base interactions energy: -446.197 where: short stacking energy: -186.757 Base-Backbone interact. energy: -0.473 local terms energy: -207.092796 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -614.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.207165 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.601 local terms energy: -204.421943 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -509.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.230865 (E_RNA) where: Base-Base interactions energy: -314.487 where: short stacking energy: -144.818 Base-Backbone interact. energy: -1.117 local terms energy: -193.627717 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -546.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096737 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -153.087 Base-Backbone interact. energy: -3.560 local terms energy: -190.680757 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -231.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.468166 (E_RNA) where: Base-Base interactions energy: -102.550 where: short stacking energy: -68.743 Base-Backbone interact. energy: 0.810 local terms energy: -129.727624 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -1.095 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -281.477796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.477796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.477796 (E_RNA) where: Base-Base interactions energy: -135.040 where: short stacking energy: -57.046 Base-Backbone interact. energy: -1.178 local terms energy: -145.259588 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -23.066 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -213.127840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.127840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.127840 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -64.921 Base-Backbone interact. energy: 1.565 local terms energy: -120.715474 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -780.248302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.248302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.248302 (E_RNA) where: Base-Base interactions energy: -527.982 where: short stacking energy: -232.800 Base-Backbone interact. energy: -0.553 local terms energy: -251.713122 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -66.474 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -748.563434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.563434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.563434 (E_RNA) where: Base-Base interactions energy: -506.484 where: short stacking energy: -212.239 Base-Backbone interact. energy: -0.491 local terms energy: -241.589098 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -674.399600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.399600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.399600 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -179.641 Base-Backbone interact. energy: -1.442 local terms energy: -227.726541 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -51.589 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -636.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.110225 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -177.180 Base-Backbone interact. energy: -1.005 local terms energy: -219.391204 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -622.343126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.343126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.343126 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -167.140 Base-Backbone interact. energy: -1.095 local terms energy: -210.538448 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -488.681497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681497 (E_RNA) where: Base-Base interactions energy: -312.869 where: short stacking energy: -131.082 Base-Backbone interact. energy: -1.299 local terms energy: -174.513505 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -524.092176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.092176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.092176 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -142.240 Base-Backbone interact. energy: -1.481 local terms energy: -179.602001 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -42.683 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -231.695279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695279 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.573 local terms energy: -137.770102 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -256.913671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.913671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.913671 (E_RNA) where: Base-Base interactions energy: -113.745 where: short stacking energy: -67.074 Base-Backbone interact. energy: -1.393 local terms energy: -141.775327 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -190.647774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.647774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.647774 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -39.714 Base-Backbone interact. energy: -0.718 local terms energy: -133.411869 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -771.558213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.558213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.558213 (E_RNA) where: Base-Base interactions energy: -532.710 where: short stacking energy: -219.743 Base-Backbone interact. energy: 0.178 local terms energy: -239.026346 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -722.943535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.943535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.943535 (E_RNA) where: Base-Base interactions energy: -485.140 where: short stacking energy: -203.871 Base-Backbone interact. energy: -1.773 local terms energy: -236.031365 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -36.429 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -687.030948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.030948 (E_RNA) where: Base-Base interactions energy: -458.506 where: short stacking energy: -185.107 Base-Backbone interact. energy: 0.095 local terms energy: -228.620562 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -637.087084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.087084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.087084 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -177.902 Base-Backbone interact. energy: -1.098 local terms energy: -219.947718 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -601.674350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674350 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -173.087 Base-Backbone interact. energy: -2.530 local terms energy: -210.126606 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -46.363 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -509.898247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898247 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -144.914 Base-Backbone interact. energy: 2.371 local terms energy: -175.067868 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -37.666 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: 463 Temperature: 1.200000 Total energy: -513.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.516849 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.984 local terms energy: -182.921299 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -299.294028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.294028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.294028 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -85.533 Base-Backbone interact. energy: -2.574 local terms energy: -148.571326 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -219.718440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.718440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.718440 (E_RNA) where: Base-Base interactions energy: -91.991 where: short stacking energy: -46.517 Base-Backbone interact. energy: -0.336 local terms energy: -127.391032 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -197.404562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.404562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.404562 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -73.589 Base-Backbone interact. energy: 0.462 local terms energy: -121.613569 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -790.057861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.057861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.057861 (E_RNA) where: Base-Base interactions energy: -531.972 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.224 local terms energy: -257.861473 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -75.665 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -725.199661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.199661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.199661 (E_RNA) where: Base-Base interactions energy: -490.616 where: short stacking energy: -193.131 Base-Backbone interact. energy: -0.509 local terms energy: -234.074408 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -64.086 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -674.705837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.705837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.705837 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -199.622 Base-Backbone interact. energy: 0.644 local terms energy: -222.971756 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -29.892 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -634.684538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.684538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.684538 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.299 local terms energy: -203.953215 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -54.015 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -561.532346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532346 (E_RNA) where: Base-Base interactions energy: -361.567 where: short stacking energy: -162.084 Base-Backbone interact. energy: 3.402 local terms energy: -203.367131 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.823951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823951 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -152.815 Base-Backbone interact. energy: 0.970 local terms energy: -194.282236 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -516.564297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564297 (E_RNA) where: Base-Base interactions energy: -352.163 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.575 local terms energy: -163.826264 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -321.306730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.306730 (E_RNA) where: Base-Base interactions energy: -160.843 where: short stacking energy: -89.064 Base-Backbone interact. energy: -1.379 local terms energy: -159.084453 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -244.997500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.997500 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -78.723 Base-Backbone interact. energy: 0.794 local terms energy: -125.106513 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -23.076 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -198.874755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.874755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874755 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -65.925 Base-Backbone interact. energy: 1.222 local terms energy: -126.525423 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -3.850 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -780.182204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.182204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.182204 (E_RNA) where: Base-Base interactions energy: -537.029 where: short stacking energy: -234.023 Base-Backbone interact. energy: -0.584 local terms energy: -242.569046 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -69.678 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -716.812577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.812577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.812577 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -202.478 Base-Backbone interact. energy: -0.263 local terms energy: -226.283857 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -686.829777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.829777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.829777 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -196.687 Base-Backbone interact. energy: -0.888 local terms energy: -221.330034 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -641.191990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.191990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.191990 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -186.396 Base-Backbone interact. energy: 0.676 local terms energy: -206.618911 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -560.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708580 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -157.004 Base-Backbone interact. energy: 5.050 local terms energy: -207.784420 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -45.190 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: 465 Temperature: 1.150000 Total energy: -545.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875137 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -157.545 Base-Backbone interact. energy: 0.262 local terms energy: -174.066523 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.268 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -516.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666193 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -147.787 Base-Backbone interact. energy: -1.065 local terms energy: -175.445431 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -271.406000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.406000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.406000 (E_RNA) where: Base-Base interactions energy: -131.791 where: short stacking energy: -73.192 Base-Backbone interact. energy: -1.124 local terms energy: -138.490794 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -13.268 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -265.365421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.365421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.365421 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -74.604 Base-Backbone interact. energy: 3.971 local terms energy: -138.822695 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.382 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -183.578668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.578668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.578668 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.807 local terms energy: -108.946554 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: 8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -783.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.109201 (E_RNA) where: Base-Base interactions energy: -520.905 where: short stacking energy: -225.232 Base-Backbone interact. energy: -0.104 local terms energy: -262.100505 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -71.524 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -724.439240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.439240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.439240 (E_RNA) where: Base-Base interactions energy: -499.839 where: short stacking energy: -216.319 Base-Backbone interact. energy: -1.417 local terms energy: -223.183500 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -20.884 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -681.074246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.074246 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -205.659 Base-Backbone interact. energy: 0.065 local terms energy: -217.081717 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -647.843751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.843751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.843751 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -186.850 Base-Backbone interact. energy: -1.395 local terms energy: -215.236761 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -23.832 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.029108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029108 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.978 local terms energy: -194.630148 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -520.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056557 (E_RNA) where: Base-Base interactions energy: -321.022 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.261 local terms energy: -198.772925 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -473.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496709 (E_RNA) where: Base-Base interactions energy: -302.940 where: short stacking energy: -137.041 Base-Backbone interact. energy: 0.421 local terms energy: -170.978054 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -27.904 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -290.486801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.486801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486801 (E_RNA) where: Base-Base interactions energy: -145.263 where: short stacking energy: -94.143 Base-Backbone interact. energy: 1.094 local terms energy: -146.318371 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -238.052640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.052640 (E_RNA) where: Base-Base interactions energy: -92.348 where: short stacking energy: -77.023 Base-Backbone interact. energy: 0.528 local terms energy: -146.232996 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -258.127903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.127903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.127903 (E_RNA) where: Base-Base interactions energy: -134.808 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.789 local terms energy: -122.530585 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -780.072438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.072438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.072438 (E_RNA) where: Base-Base interactions energy: -527.475 where: short stacking energy: -232.484 Base-Backbone interact. energy: 0.811 local terms energy: -253.408633 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -718.056782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.056782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056782 (E_RNA) where: Base-Base interactions energy: -490.304 where: short stacking energy: -194.563 Base-Backbone interact. energy: -1.291 local terms energy: -226.461811 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -53.725 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -676.090276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.090276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.090276 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -215.168 Base-Backbone interact. energy: -0.995 local terms energy: -240.256326 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -65.633 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: 467 Temperature: 1.050000 Total energy: -634.865864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.865864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.865864 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -177.115 Base-Backbone interact. energy: 0.270 local terms energy: -211.727170 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -589.830712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830712 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.621 local terms energy: -194.494597 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -543.597379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597379 (E_RNA) where: Base-Base interactions energy: -330.633 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.135 local terms energy: -212.828828 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -482.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.334290 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.568 local terms energy: -171.510571 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -233.390053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390053 (E_RNA) where: Base-Base interactions energy: -79.981 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.820 local terms energy: -152.589421 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 0.104 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -259.071950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.071950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.071950 (E_RNA) where: Base-Base interactions energy: -129.169 where: short stacking energy: -61.921 Base-Backbone interact. energy: 0.870 local terms energy: -130.773556 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -232.820174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.820174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.820174 (E_RNA) where: Base-Base interactions energy: -103.839 where: short stacking energy: -61.510 Base-Backbone interact. energy: -1.098 local terms energy: -127.882809 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: 8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -774.126231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.126231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.126231 (E_RNA) where: Base-Base interactions energy: -528.624 where: short stacking energy: -232.099 Base-Backbone interact. energy: -0.518 local terms energy: -244.983498 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -732.241747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.241747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.241747 (E_RNA) where: Base-Base interactions energy: -505.866 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.108 local terms energy: -226.267484 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -689.333165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.333165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.333165 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -199.371 Base-Backbone interact. energy: 0.671 local terms energy: -236.869519 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -55.827 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -637.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.025077 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -172.856 Base-Backbone interact. energy: -1.379 local terms energy: -195.845112 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -565.839668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839668 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -168.647 Base-Backbone interact. energy: 0.599 local terms energy: -205.891340 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -526.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313446 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.620 local terms energy: -184.238550 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -465.489864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.489864 (E_RNA) where: Base-Base interactions energy: -283.291 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.218 local terms energy: -181.980342 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -39.278 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -223.503406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.503406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.503406 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.563 local terms energy: -147.783557 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -247.730764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.730764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.730764 (E_RNA) where: Base-Base interactions energy: -101.347 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.665 local terms energy: -145.718397 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -205.645867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.645867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645867 (E_RNA) where: Base-Base interactions energy: -81.685 where: short stacking energy: -36.397 Base-Backbone interact. energy: 0.832 local terms energy: -124.792619 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: 8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -785.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.073646 (E_RNA) where: Base-Base interactions energy: -541.467 where: short stacking energy: -233.920 Base-Backbone interact. energy: -0.326 local terms energy: -243.280469 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -718.394838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.394838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.394838 (E_RNA) where: Base-Base interactions energy: -473.086 where: short stacking energy: -192.134 Base-Backbone interact. energy: 1.382 local terms energy: -246.690350 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -39.531 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -675.432662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.432662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.432662 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -198.569 Base-Backbone interact. energy: -1.009 local terms energy: -223.776511 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -627.343673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.343673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.343673 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -176.024 Base-Backbone interact. energy: 2.778 local terms energy: -229.001721 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -52.365 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -539.478821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478821 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -138.469 Base-Backbone interact. energy: -1.993 local terms energy: -184.877197 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -37.082 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -475.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125955 (E_RNA) where: Base-Base interactions energy: -297.449 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.562 local terms energy: -177.115105 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -32.605 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: 469 Temperature: 1.200000 Total energy: -499.900289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.900289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900289 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -140.355 Base-Backbone interact. energy: -1.106 local terms energy: -187.712781 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -271.304577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.304577 (E_RNA) where: Base-Base interactions energy: -134.129 where: short stacking energy: -83.008 Base-Backbone interact. energy: -2.123 local terms energy: -135.052323 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -202.221119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.221119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.221119 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.878 local terms energy: -133.711207 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -190.119069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.119069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.119069 (E_RNA) where: Base-Base interactions energy: -72.545 where: short stacking energy: -63.049 Base-Backbone interact. energy: 5.334 local terms energy: -122.907624 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -741.395261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.395261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.395261 (E_RNA) where: Base-Base interactions energy: -508.255 where: short stacking energy: -210.016 Base-Backbone interact. energy: -0.752 local terms energy: -232.388197 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -762.748429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.748429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.748429 (E_RNA) where: Base-Base interactions energy: -514.189 where: short stacking energy: -222.328 Base-Backbone interact. energy: -1.335 local terms energy: -247.224540 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -697.068430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.068430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.068430 (E_RNA) where: Base-Base interactions energy: -469.164 where: short stacking energy: -206.276 Base-Backbone interact. energy: -1.147 local terms energy: -226.757229 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -63.011 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -619.056517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.056517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056517 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -191.789 Base-Backbone interact. energy: 2.311 local terms energy: -211.379841 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -540.837968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837968 (E_RNA) where: Base-Base interactions energy: -345.290 where: short stacking energy: -142.919 Base-Backbone interact. energy: 1.306 local terms energy: -196.854113 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -37.455 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -487.424195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424195 (E_RNA) where: Base-Base interactions energy: -322.969 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.941 local terms energy: -163.513645 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -489.176781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.176781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.176781 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -140.439 Base-Backbone interact. energy: 0.498 local terms energy: -185.218019 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -287.154869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.154869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154869 (E_RNA) where: Base-Base interactions energy: -135.956 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.123 local terms energy: -151.076519 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -12.522 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -226.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924173 (E_RNA) where: Base-Base interactions energy: -95.667 where: short stacking energy: -76.718 Base-Backbone interact. energy: -1.773 local terms energy: -129.483903 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -185.250556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.250556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.250556 (E_RNA) where: Base-Base interactions energy: -49.565 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.229 local terms energy: -135.457035 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -742.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.461665 (E_RNA) where: Base-Base interactions energy: -503.571 where: short stacking energy: -220.225 Base-Backbone interact. energy: -0.577 local terms energy: -238.313914 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -69.355 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -773.845742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.845742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.845742 (E_RNA) where: Base-Base interactions energy: -538.813 where: short stacking energy: -238.491 Base-Backbone interact. energy: 0.843 local terms energy: -235.876327 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -676.579859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.579859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.579859 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -185.827 Base-Backbone interact. energy: -2.293 local terms energy: -224.521703 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -641.515561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.515561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.515561 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -174.616 Base-Backbone interact. energy: 4.456 local terms energy: -217.443830 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -33.580 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -542.803298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803298 (E_RNA) where: Base-Base interactions energy: -334.066 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.882 local terms energy: -207.855867 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -514.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.929196 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -142.448 Base-Backbone interact. energy: 1.594 local terms energy: -176.507618 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -35.435 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -455.731210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731210 (E_RNA) where: Base-Base interactions energy: -305.069 where: short stacking energy: -116.572 Base-Backbone interact. energy: 0.588 local terms energy: -151.250914 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -265.895611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.895611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.895611 (E_RNA) where: Base-Base interactions energy: -126.607 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.415 local terms energy: -138.874296 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -215.994227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994227 (E_RNA) where: Base-Base interactions energy: -78.556 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.478 local terms energy: -136.960805 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -207.498341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498341 (E_RNA) where: Base-Base interactions energy: -101.727 where: short stacking energy: -74.695 Base-Backbone interact. energy: -1.200 local terms energy: -104.570745 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -786.456712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.456712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.456712 (E_RNA) where: Base-Base interactions energy: -544.874 where: short stacking energy: -226.868 Base-Backbone interact. energy: 0.648 local terms energy: -242.230830 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -717.343882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.343882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.343882 (E_RNA) where: Base-Base interactions energy: -478.674 where: short stacking energy: -207.648 Base-Backbone interact. energy: -0.703 local terms energy: -237.967148 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -716.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.098157 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -207.946 Base-Backbone interact. energy: -0.757 local terms energy: -238.875475 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -653.909039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.909039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.909039 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.772 local terms energy: -194.055785 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -52.230 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -541.073130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073130 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.644 local terms energy: -202.028544 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -42.264 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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -488.298862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.298862 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.480 local terms energy: -175.052261 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -25.554 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: 472 Temperature: 1.200000 Total energy: -466.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.154569 (E_RNA) where: Base-Base interactions energy: -275.550 where: short stacking energy: -141.720 Base-Backbone interact. energy: 2.228 local terms energy: -192.832884 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -265.786863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.786863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.786863 (E_RNA) where: Base-Base interactions energy: -122.902 where: short stacking energy: -63.608 Base-Backbone interact. energy: 0.996 local terms energy: -143.880393 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -207.337778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337778 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.686 local terms energy: -131.510956 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -30.934 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -211.442475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.442475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.442475 (E_RNA) where: Base-Base interactions energy: -69.235 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.589 local terms energy: -141.618685 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -757.878562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.878562 (E_RNA) where: Base-Base interactions energy: -507.056 where: short stacking energy: -240.958 Base-Backbone interact. energy: -0.764 local terms energy: -250.059464 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -715.649212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.649212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.649212 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -203.370 Base-Backbone interact. energy: 0.237 local terms energy: -245.460544 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -704.254597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.254597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.254597 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -196.756 Base-Backbone interact. energy: -0.598 local terms energy: -226.282813 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -65.592 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -662.261060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.261060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.261060 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.039 local terms energy: -226.636094 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -58.082 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -524.132247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.132247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.132247 (E_RNA) where: Base-Base interactions energy: -338.944 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.483 local terms energy: -184.704863 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -471.523399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.523399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523399 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.399 local terms energy: -167.332328 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -448.809374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.809374 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -127.293 Base-Backbone interact. energy: 1.218 local terms energy: -162.543689 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -271.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.631158 (E_RNA) where: Base-Base interactions energy: -117.179 where: short stacking energy: -77.632 Base-Backbone interact. energy: 1.812 local terms energy: -156.264580 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -208.656445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.656445 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.413 local terms energy: -143.020995 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: 5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -194.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.520610 (E_RNA) where: Base-Base interactions energy: -68.990 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.417 local terms energy: -125.113443 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -3.021 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -767.228178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.228178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.228178 (E_RNA) where: Base-Base interactions energy: -505.611 where: short stacking energy: -240.865 Base-Backbone interact. energy: -0.076 local terms energy: -261.541009 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -719.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.739122 (E_RNA) where: Base-Base interactions energy: -491.404 where: short stacking energy: -205.537 Base-Backbone interact. energy: -1.228 local terms energy: -227.106834 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -695.335457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.335457 (E_RNA) where: Base-Base interactions energy: -474.957 where: short stacking energy: -187.941 Base-Backbone interact. energy: -0.942 local terms energy: -219.436794 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -625.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.330234 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.412 local terms energy: -202.307245 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -46.054 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: 474 Temperature: 1.100000 Total energy: -545.999470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999470 (E_RNA) where: Base-Base interactions energy: -329.183 where: short stacking energy: -172.644 Base-Backbone interact. energy: 0.241 local terms energy: -217.057745 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -427.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992676 (E_RNA) where: Base-Base interactions energy: -251.784 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.744 local terms energy: -175.465401 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -448.373801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373801 (E_RNA) where: Base-Base interactions energy: -291.048 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.022 local terms energy: -157.303611 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.897 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -294.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.052133 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -78.190 Base-Backbone interact. energy: 1.492 local terms energy: -137.254616 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -209.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.130529 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -60.076 Base-Backbone interact. energy: -1.303 local terms energy: -131.865756 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -19.752 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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -201.973128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.973128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.973128 (E_RNA) where: Base-Base interactions energy: -72.882 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.614 local terms energy: -128.477765 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -11.245 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -765.261041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.261041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.261041 (E_RNA) where: Base-Base interactions energy: -520.263 where: short stacking energy: -242.775 Base-Backbone interact. energy: -0.407 local terms energy: -244.591488 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -723.810281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.810281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.810281 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -215.955 Base-Backbone interact. energy: -0.883 local terms energy: -234.556920 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -702.400320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400320 (E_RNA) where: Base-Base interactions energy: -490.374 where: short stacking energy: -202.894 Base-Backbone interact. energy: -1.965 local terms energy: -210.060822 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -615.737517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.737517 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.303 local terms energy: -204.457845 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -46.250 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -564.707857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707857 (E_RNA) where: Base-Base interactions energy: -356.122 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.723 local terms energy: -207.862240 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -460.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978187 (E_RNA) where: Base-Base interactions energy: -286.683 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.744 local terms energy: -173.550962 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -475.686879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.686879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686879 (E_RNA) where: Base-Base interactions energy: -306.549 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.856 local terms energy: -168.282071 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.181 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -321.158293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.158293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.158293 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.951 local terms energy: -146.454502 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -192.289936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.289936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.289936 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -57.561 Base-Backbone interact. energy: 0.178 local terms energy: -128.808344 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.036 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -196.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058680 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.387 local terms energy: -118.165685 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -773.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.270502 (E_RNA) where: Base-Base interactions energy: -512.853 where: short stacking energy: -244.417 Base-Backbone interact. energy: -0.249 local terms energy: -260.167920 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -721.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.753963 (E_RNA) where: Base-Base interactions energy: -496.656 where: short stacking energy: -217.512 Base-Backbone interact. energy: 0.610 local terms energy: -225.708483 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -687.338029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.338029 (E_RNA) where: Base-Base interactions energy: -468.184 where: short stacking energy: -195.509 Base-Backbone interact. energy: -0.538 local terms energy: -218.615695 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -634.482929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.482929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.482929 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.272 local terms energy: -203.620159 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -543.421660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421660 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -159.414 Base-Backbone interact. energy: 0.684 local terms energy: -196.600610 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -41.400 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: 476 Temperature: 1.150000 Total energy: -475.634522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.634522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634522 (E_RNA) where: Base-Base interactions energy: -282.238 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.537 local terms energy: -192.859001 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.019 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -383.908044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908044 (E_RNA) where: Base-Base interactions energy: -210.202 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.324 local terms energy: -172.381801 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -271.061108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.061108 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -65.475 Base-Backbone interact. energy: 0.018 local terms energy: -156.204495 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -199.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.287952 (E_RNA) where: Base-Base interactions energy: -70.759 where: short stacking energy: -53.993 Base-Backbone interact. energy: 1.547 local terms energy: -130.076536 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: 8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -212.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.823936 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -51.766 Base-Backbone interact. energy: 0.473 local terms energy: -128.319836 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -778.765835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.765835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.765835 (E_RNA) where: Base-Base interactions energy: -528.187 where: short stacking energy: -229.570 Base-Backbone interact. energy: -0.018 local terms energy: -250.560270 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -710.374721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.374721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.374721 (E_RNA) where: Base-Base interactions energy: -477.805 where: short stacking energy: -205.987 Base-Backbone interact. energy: -0.622 local terms energy: -231.947395 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -686.592956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.592956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.592956 (E_RNA) where: Base-Base interactions energy: -466.274 where: short stacking energy: -206.521 Base-Backbone interact. energy: -0.803 local terms energy: -219.516625 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -31.967 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: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -623.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.964594 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -167.242 Base-Backbone interact. energy: -1.317 local terms energy: -209.244883 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.180 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: 477 Temperature: 1.100000 Total energy: -568.790836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790836 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -159.153 Base-Backbone interact. energy: -2.189 local terms energy: -207.413943 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -463.162984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162984 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.458 local terms energy: -187.845957 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -401.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333373 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.157 local terms energy: -169.928612 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -21.382 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -276.323608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.323608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.323608 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.628 local terms energy: -142.043972 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -21.371 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -245.899703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.899703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899703 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.248 local terms energy: -132.390051 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -186.581519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.581519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.581519 (E_RNA) where: Base-Base interactions energy: -63.684 where: short stacking energy: -49.035 Base-Backbone interact. energy: 2.175 local terms energy: -125.072857 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: 6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -789.409986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.409986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.409986 (E_RNA) where: Base-Base interactions energy: -525.184 where: short stacking energy: -245.068 Base-Backbone interact. energy: -0.049 local terms energy: -264.177225 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -728.641593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.641593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.641593 (E_RNA) where: Base-Base interactions energy: -492.269 where: short stacking energy: -197.889 Base-Backbone interact. energy: -0.710 local terms energy: -235.662411 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -702.550149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550149 (E_RNA) where: Base-Base interactions energy: -482.700 where: short stacking energy: -200.198 Base-Backbone interact. energy: 1.351 local terms energy: -221.201314 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -650.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.374654 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -189.308 Base-Backbone interact. energy: 0.465 local terms energy: -216.789335 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -578.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699426 (E_RNA) where: Base-Base interactions energy: -364.977 where: short stacking energy: -184.976 Base-Backbone interact. energy: -0.120 local terms energy: -213.602215 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -435.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.475676 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -120.578 Base-Backbone interact. energy: 0.233 local terms energy: -152.398218 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.394 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -293.437188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.437188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.437188 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.923 local terms energy: -153.108756 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -338.140440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.140440 (E_RNA) where: Base-Base interactions energy: -189.123 where: short stacking energy: -88.685 Base-Backbone interact. energy: -1.041 local terms energy: -147.976139 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -237.362053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.362053 (E_RNA) where: Base-Base interactions energy: -100.176 where: short stacking energy: -62.536 Base-Backbone interact. energy: 0.689 local terms energy: -137.874806 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -23.377 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -184.338705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.338705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.338705 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -41.651 Base-Backbone interact. energy: -1.286 local terms energy: -125.002615 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: 12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -783.545652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.545652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.545652 (E_RNA) where: Base-Base interactions energy: -525.416 where: short stacking energy: -245.823 Base-Backbone interact. energy: -0.101 local terms energy: -258.027865 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -730.209375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.209375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.209375 (E_RNA) where: Base-Base interactions energy: -493.592 where: short stacking energy: -209.683 Base-Backbone interact. energy: -0.923 local terms energy: -235.693939 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -31.142 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -707.538669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.538669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.538669 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -203.387 Base-Backbone interact. energy: 0.348 local terms energy: -218.026565 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -35.183 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -639.101980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.101980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.101980 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.080 local terms energy: -195.850368 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -560.797854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797854 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -156.586 Base-Backbone interact. energy: 1.734 local terms energy: -217.431349 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -460.465119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.465119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.465119 (E_RNA) where: Base-Base interactions energy: -282.120 where: short stacking energy: -148.872 Base-Backbone interact. energy: 1.579 local terms energy: -179.924456 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -306.494495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.494495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.494495 (E_RNA) where: Base-Base interactions energy: -148.332 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.892 local terms energy: -157.270582 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -14.801 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -378.385737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.385737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.385737 (E_RNA) where: Base-Base interactions energy: -227.317 where: short stacking energy: -100.304 Base-Backbone interact. energy: 0.614 local terms energy: -151.682343 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -248.850934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.850934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850934 (E_RNA) where: Base-Base interactions energy: -98.316 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.608 local terms energy: -149.926912 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -195.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.971790 (E_RNA) where: Base-Base interactions energy: -78.008 where: short stacking energy: -58.494 Base-Backbone interact. energy: 0.816 local terms energy: -118.780082 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: 2.286 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -782.057538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.057538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.057538 (E_RNA) where: Base-Base interactions energy: -521.771 where: short stacking energy: -248.847 Base-Backbone interact. energy: 1.127 local terms energy: -261.413503 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -733.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.545231 (E_RNA) where: Base-Base interactions energy: -494.384 where: short stacking energy: -209.703 Base-Backbone interact. energy: -0.607 local terms energy: -238.554804 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -701.058314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.058314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.058314 (E_RNA) where: Base-Base interactions energy: -490.078 where: short stacking energy: -200.846 Base-Backbone interact. energy: -0.723 local terms energy: -210.257071 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -610.223529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223529 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -185.897 Base-Backbone interact. energy: 2.284 local terms energy: -203.414452 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.291 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -565.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871641 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.946 local terms energy: -190.635231 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -42.487 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -511.437372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437372 (E_RNA) where: Base-Base interactions energy: -325.721 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.528 local terms energy: -185.188673 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -340.969371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.969371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.969371 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.757 local terms energy: -164.565572 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -304.195823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.195823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195823 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -76.334 Base-Backbone interact. energy: -1.631 local terms energy: -136.436108 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -203.181327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.181327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.181327 (E_RNA) where: Base-Base interactions energy: -77.002 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.141 local terms energy: -126.038412 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: 2.080 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -209.738153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738153 (E_RNA) where: Base-Base interactions energy: -84.607 where: short stacking energy: -61.048 Base-Backbone interact. energy: -1.179 local terms energy: -123.951591 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -777.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.151903 (E_RNA) where: Base-Base interactions energy: -515.613 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.345 local terms energy: -261.193408 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -75.081 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -724.227838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227838 (E_RNA) where: Base-Base interactions energy: -499.264 where: short stacking energy: -205.192 Base-Backbone interact. energy: -0.668 local terms energy: -224.295603 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -746.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.190156 (E_RNA) where: Base-Base interactions energy: -499.545 where: short stacking energy: -222.447 Base-Backbone interact. energy: -1.122 local terms energy: -245.522686 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.733103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733103 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -175.094 Base-Backbone interact. energy: 1.336 local terms energy: -217.729250 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -52.805 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -597.549261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.549261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549261 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.146 local terms energy: -216.162399 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -468.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188173 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -123.787 Base-Backbone interact. energy: -1.034 local terms energy: -197.862725 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -303.591654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.591654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591654 (E_RNA) where: Base-Base interactions energy: -136.652 where: short stacking energy: -90.395 Base-Backbone interact. energy: -0.211 local terms energy: -166.729527 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -228.141493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141493 (E_RNA) where: Base-Base interactions energy: -100.039 where: short stacking energy: -74.629 Base-Backbone interact. energy: 3.290 local terms energy: -131.391778 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -251.879166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.879166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.879166 (E_RNA) where: Base-Base interactions energy: -120.468 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.206 local terms energy: -131.204269 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -8.066 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -196.902934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.902934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.902934 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.953 local terms energy: -132.210748 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -22.090 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -776.319647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.319647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.319647 (E_RNA) where: Base-Base interactions energy: -529.434 where: short stacking energy: -239.512 Base-Backbone interact. energy: -0.020 local terms energy: -246.865450 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -725.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.768177 (E_RNA) where: Base-Base interactions energy: -481.901 where: short stacking energy: -202.681 Base-Backbone interact. energy: -2.425 local terms energy: -241.441610 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -70.265 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -703.850835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.850835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.850835 (E_RNA) where: Base-Base interactions energy: -466.163 where: short stacking energy: -212.416 Base-Backbone interact. energy: -0.931 local terms energy: -236.756825 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -71.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -575.666133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666133 (E_RNA) where: Base-Base interactions energy: -371.628 where: short stacking energy: -175.473 Base-Backbone interact. energy: -1.081 local terms energy: -202.957246 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -594.093595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093595 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.449 local terms energy: -198.458610 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -44.479 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: 482 Temperature: 1.150000 Total energy: -471.342348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.342348 (E_RNA) where: Base-Base interactions energy: -292.810 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.540 local terms energy: -177.992169 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -309.476191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.476191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476191 (E_RNA) where: Base-Base interactions energy: -146.918 where: short stacking energy: -85.116 Base-Backbone interact. energy: 1.356 local terms energy: -163.914468 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -12.146 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -218.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.445476 (E_RNA) where: Base-Base interactions energy: -91.975 where: short stacking energy: -46.971 Base-Backbone interact. energy: 0.550 local terms energy: -127.020908 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.099 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -232.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.376792 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.863 local terms energy: -117.551601 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: 6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -194.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.985058 (E_RNA) where: Base-Base interactions energy: -73.228 where: short stacking energy: -48.705 Base-Backbone interact. energy: 3.682 local terms energy: -125.438555 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: 5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -759.291395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.291395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.291395 (E_RNA) where: Base-Base interactions energy: -514.861 where: short stacking energy: -229.642 Base-Backbone interact. energy: -0.022 local terms energy: -244.407431 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -744.349601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.349601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.349601 (E_RNA) where: Base-Base interactions energy: -501.593 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.238 local terms energy: -241.518841 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -66.306 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -703.429950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.429950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429950 (E_RNA) where: Base-Base interactions energy: -484.111 where: short stacking energy: -199.981 Base-Backbone interact. energy: -0.907 local terms energy: -218.411756 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -636.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.340981 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -175.549 Base-Backbone interact. energy: 0.738 local terms energy: -218.408292 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.431 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -552.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959756 (E_RNA) where: Base-Base interactions energy: -341.401 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.867 local terms energy: -210.691571 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -496.893026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.893026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893026 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.402 local terms energy: -201.320721 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -286.238480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.238480 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.421 local terms energy: -144.288535 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -8.502 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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -244.575107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.575107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.575107 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -73.765 Base-Backbone interact. energy: 0.560 local terms energy: -141.899668 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -210.465518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.465518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.465518 (E_RNA) where: Base-Base interactions energy: -55.699 where: short stacking energy: -55.777 Base-Backbone interact. energy: 3.825 local terms energy: -158.590988 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -33.700 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -201.795224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.795224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.795224 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -53.961 Base-Backbone interact. energy: -2.293 local terms energy: -137.552234 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -751.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.412978 (E_RNA) where: Base-Base interactions energy: -513.499 where: short stacking energy: -227.086 Base-Backbone interact. energy: 1.495 local terms energy: -239.408769 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -64.597 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -722.732556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.732556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.732556 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -209.342 Base-Backbone interact. energy: -0.405 local terms energy: -243.058023 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -67.898 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: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -671.332958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.332958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.332958 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.790 local terms energy: -225.090027 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -699.008610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.008610 (E_RNA) where: Base-Base interactions energy: -475.025 where: short stacking energy: -184.910 Base-Backbone interact. energy: -1.008 local terms energy: -222.975757 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -528.286577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286577 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -146.900 Base-Backbone interact. energy: 2.193 local terms energy: -217.651450 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -458.763965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763965 (E_RNA) where: Base-Base interactions energy: -283.494 where: short stacking energy: -140.355 Base-Backbone interact. energy: -1.339 local terms energy: -173.930198 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -379.078570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.078570 (E_RNA) where: Base-Base interactions energy: -234.673 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.701 local terms energy: -143.704229 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -22.452 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -218.806205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.806205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.806205 (E_RNA) where: Base-Base interactions energy: -82.907 where: short stacking energy: -75.913 Base-Backbone interact. energy: 1.873 local terms energy: -137.772747 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -201.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.172938 (E_RNA) where: Base-Base interactions energy: -71.439 where: short stacking energy: -47.261 Base-Backbone interact. energy: -1.205 local terms energy: -128.529252 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: 9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -215.737598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.737598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.737598 (E_RNA) where: Base-Base interactions energy: -83.614 where: short stacking energy: -71.253 Base-Backbone interact. energy: -2.167 local terms energy: -129.957043 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -780.914859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.914859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.914859 (E_RNA) where: Base-Base interactions energy: -520.376 where: short stacking energy: -235.079 Base-Backbone interact. energy: -0.072 local terms energy: -260.466947 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -76.897 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -701.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.194444 (E_RNA) where: Base-Base interactions energy: -464.750 where: short stacking energy: -207.748 Base-Backbone interact. energy: -1.196 local terms energy: -235.248574 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -661.056540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.056540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056540 (E_RNA) where: Base-Base interactions energy: -448.268 where: short stacking energy: -193.309 Base-Backbone interact. energy: 1.254 local terms energy: -214.041749 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -54.390 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -695.860750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.860750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.860750 (E_RNA) where: Base-Base interactions energy: -478.877 where: short stacking energy: -206.350 Base-Backbone interact. energy: -1.570 local terms energy: -215.412972 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -550.846187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.846187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846187 (E_RNA) where: Base-Base interactions energy: -350.912 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.409 local terms energy: -199.525384 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -476.947907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.947907 (E_RNA) where: Base-Base interactions energy: -302.117 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.180 local terms energy: -174.651151 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -301.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.968536 (E_RNA) where: Base-Base interactions energy: -151.071 where: short stacking energy: -74.864 Base-Backbone interact. energy: 0.031 local terms energy: -150.928170 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.550 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -226.464640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.464640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464640 (E_RNA) where: Base-Base interactions energy: -85.369 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.501 local terms energy: -140.593899 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: 4.462 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -193.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.925321 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -55.449 Base-Backbone interact. energy: 2.465 local terms energy: -137.112161 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: 6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -188.456876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.456876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.456876 (E_RNA) where: Base-Base interactions energy: -80.658 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.473 local terms energy: -107.326337 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: 7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -758.386171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.386171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.386171 (E_RNA) where: Base-Base interactions energy: -506.327 where: short stacking energy: -234.223 Base-Backbone interact. energy: -0.098 local terms energy: -251.961056 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -728.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.718434 (E_RNA) where: Base-Base interactions energy: -503.202 where: short stacking energy: -215.606 Base-Backbone interact. energy: -1.810 local terms energy: -223.706506 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -28.871 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -713.085526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.085526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.085526 (E_RNA) where: Base-Base interactions energy: -475.643 where: short stacking energy: -195.956 Base-Backbone interact. energy: -2.238 local terms energy: -235.204022 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -59.553 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -619.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.771026 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.051 local terms energy: -211.962013 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -577.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361901 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.732 local terms energy: -193.483302 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.070 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -465.042989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.042989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.042989 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.436 local terms energy: -183.918445 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -354.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.232929 (E_RNA) where: Base-Base interactions energy: -188.930 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.984 local terms energy: -164.318443 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -16.473 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -219.079259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.079259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.079259 (E_RNA) where: Base-Base interactions energy: -87.501 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.462 local terms energy: -131.117168 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -221.012952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.012952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.012952 (E_RNA) where: Base-Base interactions energy: -102.800 where: short stacking energy: -66.157 Base-Backbone interact. energy: 0.724 local terms energy: -118.936592 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: 4.182 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: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -186.752335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.752335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.752335 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -60.239 Base-Backbone interact. energy: 2.165 local terms energy: -117.655907 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -29.830 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: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -768.241039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.241039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241039 (E_RNA) where: Base-Base interactions energy: -514.815 where: short stacking energy: -234.423 Base-Backbone interact. energy: -0.025 local terms energy: -253.401332 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -72.905 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -740.564637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.564637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.564637 (E_RNA) where: Base-Base interactions energy: -504.960 where: short stacking energy: -199.919 Base-Backbone interact. energy: 0.293 local terms energy: -235.897392 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -60.439 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -697.043437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.043437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.043437 (E_RNA) where: Base-Base interactions energy: -461.584 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.852 local terms energy: -234.607006 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -60.828 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -647.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.036848 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -185.898 Base-Backbone interact. energy: 1.494 local terms energy: -221.768722 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -564.325417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325417 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -164.992 Base-Backbone interact. energy: 0.657 local terms energy: -207.445347 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -473.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606245 (E_RNA) where: Base-Base interactions energy: -282.802 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.612 local terms energy: -190.192681 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -415.879603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.879603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.879603 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -105.562 Base-Backbone interact. energy: 2.642 local terms energy: -163.703006 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -233.011102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.011102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.011102 (E_RNA) where: Base-Base interactions energy: -115.677 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.842 local terms energy: -116.492480 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: 7.034 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -236.646428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.646428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.646428 (E_RNA) where: Base-Base interactions energy: -89.914 where: short stacking energy: -61.172 Base-Backbone interact. energy: 0.836 local terms energy: -147.568446 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -189.324104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.324104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.324104 (E_RNA) where: Base-Base interactions energy: -60.288 where: short stacking energy: -60.288 Base-Backbone interact. energy: -1.473 local terms energy: -127.563889 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -13.685 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -775.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.938402 (E_RNA) where: Base-Base interactions energy: -523.497 where: short stacking energy: -233.288 Base-Backbone interact. energy: -0.065 local terms energy: -252.376586 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -744.570838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.570838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.570838 (E_RNA) where: Base-Base interactions energy: -522.723 where: short stacking energy: -212.955 Base-Backbone interact. energy: -1.486 local terms energy: -220.362080 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -66.857 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -709.466813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.466813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.466813 (E_RNA) where: Base-Base interactions energy: -478.118 where: short stacking energy: -217.339 Base-Backbone interact. energy: -0.127 local terms energy: -231.221982 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -654.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.934260 (E_RNA) where: Base-Base interactions energy: -456.157 where: short stacking energy: -198.899 Base-Backbone interact. energy: -1.255 local terms energy: -197.522352 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -45.115 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -609.622214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.622214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.622214 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -189.830 Base-Backbone interact. energy: 0.379 local terms energy: -210.972939 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -467.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287096 (E_RNA) where: Base-Base interactions energy: -277.701 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.200 local terms energy: -189.386407 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -364.911388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911388 (E_RNA) where: Base-Base interactions energy: -209.052 where: short stacking energy: -88.866 Base-Backbone interact. energy: -1.052 local terms energy: -154.806724 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -6.961 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: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -211.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.567105 (E_RNA) where: Base-Base interactions energy: -66.987 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.326 local terms energy: -144.254030 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -206.875830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875830 (E_RNA) where: Base-Base interactions energy: -66.725 where: short stacking energy: -48.621 Base-Backbone interact. energy: 1.155 local terms energy: -141.305639 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: 12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -183.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.513981 (E_RNA) where: Base-Base interactions energy: -66.108 where: short stacking energy: -44.516 Base-Backbone interact. energy: -1.566 local terms energy: -115.840360 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -761.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.314182 (E_RNA) where: Base-Base interactions energy: -509.643 where: short stacking energy: -232.744 Base-Backbone interact. energy: -0.125 local terms energy: -251.546257 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -731.045696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.045696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.045696 (E_RNA) where: Base-Base interactions energy: -508.525 where: short stacking energy: -199.454 Base-Backbone interact. energy: -1.246 local terms energy: -221.275384 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -54.051 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: 489 Temperature: 1.000000 Total energy: -689.345142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.345142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.345142 (E_RNA) where: Base-Base interactions energy: -466.447 where: short stacking energy: -212.634 Base-Backbone interact. energy: -0.299 local terms energy: -222.599390 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -64.258 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -641.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.214442 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -179.016 Base-Backbone interact. energy: -1.160 local terms energy: -206.878662 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -571.195648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195648 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.191 local terms energy: -200.467916 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -520.829299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.829299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829299 (E_RNA) where: Base-Base interactions energy: -328.214 where: short stacking energy: -147.798 Base-Backbone interact. energy: -1.444 local terms energy: -191.170681 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -364.195502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.195502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.195502 (E_RNA) where: Base-Base interactions energy: -202.753 where: short stacking energy: -99.415 Base-Backbone interact. energy: -1.265 local terms energy: -160.177567 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -13.673 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: 489 Temperature: 1.250000 Total energy: -246.633083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.633083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.633083 (E_RNA) where: Base-Base interactions energy: -121.946 where: short stacking energy: -81.741 Base-Backbone interact. energy: 0.351 local terms energy: -125.038248 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -223.033596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.033596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033596 (E_RNA) where: Base-Base interactions energy: -73.599 where: short stacking energy: -65.861 Base-Backbone interact. energy: 0.082 local terms energy: -149.516217 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -182.478687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.478687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.478687 (E_RNA) where: Base-Base interactions energy: -61.106 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.822 local terms energy: -120.551040 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -778.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.062431 (E_RNA) where: Base-Base interactions energy: -528.231 where: short stacking energy: -232.516 Base-Backbone interact. energy: -0.025 local terms energy: -249.806303 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -725.405857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.405857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.405857 (E_RNA) where: Base-Base interactions energy: -485.221 where: short stacking energy: -200.312 Base-Backbone interact. energy: 2.277 local terms energy: -242.461217 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -685.796636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.796636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.796636 (E_RNA) where: Base-Base interactions energy: -468.800 where: short stacking energy: -204.206 Base-Backbone interact. energy: -0.382 local terms energy: -216.614608 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -633.274904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274904 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -186.122 Base-Backbone interact. energy: 2.390 local terms energy: -209.651430 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -535.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.571484 (E_RNA) where: Base-Base interactions energy: -340.401 where: short stacking energy: -159.499 Base-Backbone interact. energy: 0.607 local terms energy: -195.777417 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -29.684 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -545.548163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548163 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.852 local terms energy: -187.337526 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.810 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -374.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.902487 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -100.938 Base-Backbone interact. energy: 0.311 local terms energy: -157.287664 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -20.030 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -247.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.532851 (E_RNA) where: Base-Base interactions energy: -101.035 where: short stacking energy: -52.162 Base-Backbone interact. energy: -2.004 local terms energy: -144.494172 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -200.024184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.024184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.024184 (E_RNA) where: Base-Base interactions energy: -74.936 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.218 local terms energy: -124.869996 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -249.268657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268657 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -70.692 Base-Backbone interact. energy: 0.646 local terms energy: -141.670369 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -779.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.702771 (E_RNA) where: Base-Base interactions energy: -527.558 where: short stacking energy: -235.809 Base-Backbone interact. energy: -0.289 local terms energy: -251.855388 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -71.210 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -724.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.745760 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -192.167 Base-Backbone interact. energy: -0.418 local terms energy: -239.340395 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -690.178191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.178191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.178191 (E_RNA) where: Base-Base interactions energy: -485.160 where: short stacking energy: -214.875 Base-Backbone interact. energy: -0.506 local terms energy: -204.512058 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -663.219886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.219886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.219886 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.748 local terms energy: -218.419214 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -546.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862448 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.182 local terms energy: -211.601445 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -39.227 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -525.398523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398523 (E_RNA) where: Base-Base interactions energy: -347.561 where: short stacking energy: -141.713 Base-Backbone interact. energy: 1.910 local terms energy: -179.747995 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -38.248 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -382.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878699 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -109.924 Base-Backbone interact. energy: -1.450 local terms energy: -157.394513 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -17.214 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -224.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314208 (E_RNA) where: Base-Base interactions energy: -82.792 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.646 local terms energy: -140.876211 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -20.060 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -211.158297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.158297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.158297 (E_RNA) where: Base-Base interactions energy: -86.724 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.403 local terms energy: -124.031382 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -186.142991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.142991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.142991 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -52.068 Base-Backbone interact. energy: -1.427 local terms energy: -128.737817 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -782.100813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.100813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.100813 (E_RNA) where: Base-Base interactions energy: -526.336 where: short stacking energy: -245.753 Base-Backbone interact. energy: -0.341 local terms energy: -255.424019 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -78.062 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -726.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.393095 (E_RNA) where: Base-Base interactions energy: -503.948 where: short stacking energy: -209.642 Base-Backbone interact. energy: -0.564 local terms energy: -221.881560 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -60.663 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -698.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.856739 (E_RNA) where: Base-Base interactions energy: -472.108 where: short stacking energy: -200.249 Base-Backbone interact. energy: -0.581 local terms energy: -226.168135 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -66.236 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -664.086016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.086016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086016 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.200 local terms energy: -223.936003 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -567.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524091 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.492 local terms energy: -198.781084 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -513.777850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777850 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -149.442 Base-Backbone interact. energy: -1.356 local terms energy: -183.530455 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -403.209104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.209104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209104 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -107.250 Base-Backbone interact. energy: 0.001 local terms energy: -163.062387 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -232.730760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.730760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.730760 (E_RNA) where: Base-Base interactions energy: -90.217 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.298 local terms energy: -142.215507 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.854 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -197.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.695281 (E_RNA) where: Base-Base interactions energy: -77.285 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.649 local terms energy: -119.760684 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -2.420 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: 492 Temperature: 1.350000 Total energy: -192.207804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.207804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.207804 (E_RNA) where: Base-Base interactions energy: -54.905 where: short stacking energy: -40.463 Base-Backbone interact. energy: -1.403 local terms energy: -135.900045 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -21.918 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -791.497473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.497473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.497473 (E_RNA) where: Base-Base interactions energy: -538.230 where: short stacking energy: -235.412 Base-Backbone interact. energy: 1.110 local terms energy: -254.377494 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -75.304 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: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -722.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454702 (E_RNA) where: Base-Base interactions energy: -487.146 where: short stacking energy: -216.073 Base-Backbone interact. energy: -0.213 local terms energy: -235.095438 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -66.297 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -710.031570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.031570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.031570 (E_RNA) where: Base-Base interactions energy: -485.097 where: short stacking energy: -184.481 Base-Backbone interact. energy: -0.758 local terms energy: -224.176739 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -643.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.620653 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -189.006 Base-Backbone interact. energy: 0.261 local terms energy: -212.041675 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -559.063189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063189 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.510 local terms energy: -183.663767 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -539.492777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492777 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.578 local terms energy: -190.613846 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -386.896405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.896405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.896405 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.530 local terms energy: -170.463156 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -240.226577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.226577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226577 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -73.885 Base-Backbone interact. energy: 0.424 local terms energy: -130.957738 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -203.514571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.514571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.514571 (E_RNA) where: Base-Base interactions energy: -69.129 where: short stacking energy: -59.854 Base-Backbone interact. energy: -1.339 local terms energy: -133.046323 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -194.063191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.063191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.063191 (E_RNA) where: Base-Base interactions energy: -63.088 where: short stacking energy: -48.291 Base-Backbone interact. energy: -1.330 local terms energy: -129.645156 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -741.506352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506352 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.378 local terms energy: -249.517716 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -751.202467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.202467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.202467 (E_RNA) where: Base-Base interactions energy: -511.587 where: short stacking energy: -233.490 Base-Backbone interact. energy: -0.059 local terms energy: -239.556594 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -714.986994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.986994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.986994 (E_RNA) where: Base-Base interactions energy: -479.976 where: short stacking energy: -197.822 Base-Backbone interact. energy: -1.037 local terms energy: -233.974225 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -656.030125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.030125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.030125 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.906 local terms energy: -216.586105 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -54.694 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: 494 Temperature: 1.100000 Total energy: -555.640425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640425 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -169.319 Base-Backbone interact. energy: 0.218 local terms energy: -170.901754 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -556.732810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.732810 (E_RNA) where: Base-Base interactions energy: -350.416 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.071 local terms energy: -206.246111 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -410.638167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.638167 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.959 local terms energy: -167.962188 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -16.477 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -284.141139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.141139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.141139 (E_RNA) where: Base-Base interactions energy: -105.988 where: short stacking energy: -67.112 Base-Backbone interact. energy: -0.573 local terms energy: -177.580563 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -7.570 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -223.811881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.811881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.811881 (E_RNA) where: Base-Base interactions energy: -103.237 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.873 local terms energy: -119.701893 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -211.676620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.676620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676620 (E_RNA) where: Base-Base interactions energy: -76.251 where: short stacking energy: -64.325 Base-Backbone interact. energy: 0.681 local terms energy: -136.106455 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -718.411452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.411452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.411452 (E_RNA) where: Base-Base interactions energy: -482.308 where: short stacking energy: -194.014 Base-Backbone interact. energy: -2.328 local terms energy: -233.775613 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -736.986015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.986015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.986015 (E_RNA) where: Base-Base interactions energy: -507.545 where: short stacking energy: -211.310 Base-Backbone interact. energy: -2.449 local terms energy: -226.991369 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -56.566 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -738.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.213210 (E_RNA) where: Base-Base interactions energy: -495.883 where: short stacking energy: -237.488 Base-Backbone interact. energy: -0.796 local terms energy: -241.533792 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -75.965 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -644.251457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.251457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.251457 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.430 local terms energy: -220.599211 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.108876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108876 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.415 local terms energy: -176.137434 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -585.696397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696397 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.653 local terms energy: -201.592012 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -421.050946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.050946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.050946 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.775 local terms energy: -175.470128 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -21.161 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -231.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.055121 (E_RNA) where: Base-Base interactions energy: -99.497 where: short stacking energy: -65.998 Base-Backbone interact. energy: 2.252 local terms energy: -133.810353 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -196.253827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.253827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253827 (E_RNA) where: Base-Base interactions energy: -75.391 where: short stacking energy: -58.808 Base-Backbone interact. energy: 1.430 local terms energy: -122.293007 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: 7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -181.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.225362 (E_RNA) where: Base-Base interactions energy: -56.702 where: short stacking energy: -45.569 Base-Backbone interact. energy: 1.636 local terms energy: -126.159117 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: 13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -718.763936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.763936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.763936 (E_RNA) where: Base-Base interactions energy: -485.412 where: short stacking energy: -216.383 Base-Backbone interact. energy: -0.973 local terms energy: -232.379469 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -38.646 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -727.341898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.341898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.341898 (E_RNA) where: Base-Base interactions energy: -505.852 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.576 local terms energy: -220.913844 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -724.732458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.732458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.732458 (E_RNA) where: Base-Base interactions energy: -488.112 where: short stacking energy: -223.282 Base-Backbone interact. energy: 0.051 local terms energy: -236.670941 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -630.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.614776 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -174.242 Base-Backbone interact. energy: 0.589 local terms energy: -215.398393 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -565.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268214 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.479 local terms energy: -189.786649 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -31.888 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: 496 Temperature: 1.150000 Total energy: -548.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.427042 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.548 local terms energy: -205.929457 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -42.594 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: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -401.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391332 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.446 local terms energy: -161.973148 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -217.752277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.752277 (E_RNA) where: Base-Base interactions energy: -82.756 where: short stacking energy: -74.741 Base-Backbone interact. energy: 0.844 local terms energy: -135.840229 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -215.203689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.203689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.203689 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.893 local terms energy: -129.603661 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -24.563 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: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -180.527485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.527485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.527485 (E_RNA) where: Base-Base interactions energy: -67.782 where: short stacking energy: -48.982 Base-Backbone interact. energy: -1.428 local terms energy: -111.317403 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -700.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.956593 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -198.565 Base-Backbone interact. energy: -0.286 local terms energy: -241.620438 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -58.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -719.752854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.752854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.752854 (E_RNA) where: Base-Base interactions energy: -496.652 where: short stacking energy: -203.972 Base-Backbone interact. energy: 0.104 local terms energy: -223.204647 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -723.276860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.276860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.276860 (E_RNA) where: Base-Base interactions energy: -489.461 where: short stacking energy: -207.693 Base-Backbone interact. energy: -0.555 local terms energy: -233.261278 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -68.472 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -647.758644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.758644 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -187.674 Base-Backbone interact. energy: -0.533 local terms energy: -225.707891 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -587.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858761 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.287 local terms energy: -216.111939 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -545.836128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836128 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -157.471 Base-Backbone interact. energy: 0.795 local terms energy: -181.250264 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -373.288872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.288872 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.996 local terms energy: -173.654194 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -17.821 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -221.222723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.222723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.222723 (E_RNA) where: Base-Base interactions energy: -77.368 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.346 local terms energy: -143.508486 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -209.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945249 (E_RNA) where: Base-Base interactions energy: -65.838 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.434 local terms energy: -143.673598 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -16.100 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -207.420444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420444 (E_RNA) where: Base-Base interactions energy: -73.961 where: short stacking energy: -64.246 Base-Backbone interact. energy: -1.549 local terms energy: -131.909966 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -701.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207964 (E_RNA) where: Base-Base interactions energy: -466.276 where: short stacking energy: -203.689 Base-Backbone interact. energy: -0.279 local terms energy: -234.653258 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -63.931 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -722.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.235072 (E_RNA) where: Base-Base interactions energy: -511.199 where: short stacking energy: -196.373 Base-Backbone interact. energy: -0.748 local terms energy: -210.288010 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -30.802 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: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -723.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.378481 (E_RNA) where: Base-Base interactions energy: -480.655 where: short stacking energy: -219.498 Base-Backbone interact. energy: -0.693 local terms energy: -242.030500 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -629.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.897771 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -181.981 Base-Backbone interact. energy: -0.975 local terms energy: -214.228948 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -615.954032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954032 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -178.653 Base-Backbone interact. energy: -1.161 local terms energy: -217.044605 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -549.717574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717574 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -170.804 Base-Backbone interact. energy: -1.002 local terms energy: -172.194125 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -333.478517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.478517 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -98.572 Base-Backbone interact. energy: 2.016 local terms energy: -141.978582 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -21.762 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -242.959528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.959528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.959528 (E_RNA) where: Base-Base interactions energy: -105.060 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.865 local terms energy: -137.034504 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -27.148 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: 498 Temperature: 1.300000 Total energy: -213.242032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242032 (E_RNA) where: Base-Base interactions energy: -75.495 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.731 local terms energy: -137.015615 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -187.001912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.001912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.001912 (E_RNA) where: Base-Base interactions energy: -70.920 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.422 local terms energy: -115.659689 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.938 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: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -704.633246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.633246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.633246 (E_RNA) where: Base-Base interactions energy: -464.550 where: short stacking energy: -212.129 Base-Backbone interact. energy: -0.852 local terms energy: -239.231045 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -738.626116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.626116 (E_RNA) where: Base-Base interactions energy: -512.876 where: short stacking energy: -201.314 Base-Backbone interact. energy: -1.156 local terms energy: -224.593942 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -59.480 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -741.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.196043 (E_RNA) where: Base-Base interactions energy: -506.148 where: short stacking energy: -229.825 Base-Backbone interact. energy: -0.402 local terms energy: -234.645576 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -660.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.645581 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -183.214 Base-Backbone interact. energy: -0.742 local terms energy: -217.028806 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -597.390602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390602 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.663 local terms energy: -201.620662 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -551.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154717 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -159.526 Base-Backbone interact. energy: -1.079 local terms energy: -173.638141 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -307.788034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.788034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.788034 (E_RNA) where: Base-Base interactions energy: -156.891 where: short stacking energy: -95.489 Base-Backbone interact. energy: -1.075 local terms energy: -149.821356 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -13.605 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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -210.212921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.212921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.212921 (E_RNA) where: Base-Base interactions energy: -76.589 where: short stacking energy: -63.671 Base-Backbone interact. energy: -1.736 local terms energy: -131.887475 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -195.227318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.227318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.227318 (E_RNA) where: Base-Base interactions energy: -71.013 where: short stacking energy: -50.351 Base-Backbone interact. energy: 1.526 local terms energy: -125.740355 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -188.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.215583 (E_RNA) where: Base-Base interactions energy: -66.683 where: short stacking energy: -52.256 Base-Backbone interact. energy: 1.129 local terms energy: -122.661757 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: 2.286 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -723.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.809548 (E_RNA) where: Base-Base interactions energy: -492.227 where: short stacking energy: -197.933 Base-Backbone interact. energy: -2.306 local terms energy: -229.275925 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -58.056 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -699.301383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.301383 (E_RNA) where: Base-Base interactions energy: -460.569 where: short stacking energy: -193.243 Base-Backbone interact. energy: 0.542 local terms energy: -239.274297 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -61.862 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -665.660334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.660334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.660334 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.989 local terms energy: -227.802746 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -50.067 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -709.193173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.193173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.193173 (E_RNA) where: Base-Base interactions energy: -476.132 where: short stacking energy: -205.837 Base-Backbone interact. energy: -0.141 local terms energy: -232.920918 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -578.035784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035784 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.377 local terms energy: -207.471403 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -48.725 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: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -559.207088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207088 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.254 local terms energy: -192.784088 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -276.649907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.649907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.649907 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -77.279 Base-Backbone interact. energy: -1.758 local terms energy: -141.780348 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -210.680320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.680320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.680320 (E_RNA) where: Base-Base interactions energy: -79.435 where: short stacking energy: -62.417 Base-Backbone interact. energy: -1.714 local terms energy: -129.530588 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -267.322979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.322979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.322979 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.529 local terms energy: -162.367990 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -11.518 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: 500 Temperature: 1.350000 Total energy: -183.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.321556 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.678 local terms energy: -132.685436 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: 6.920 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -738.646893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.646893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.646893 (E_RNA) where: Base-Base interactions energy: -507.703 where: short stacking energy: -205.712 Base-Backbone interact. energy: -0.459 local terms energy: -230.485427 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -724.576552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.576552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.576552 (E_RNA) where: Base-Base interactions energy: -484.074 where: short stacking energy: -200.450 Base-Backbone interact. energy: -0.690 local terms energy: -239.813021 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -66.098 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: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -658.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.733900 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -194.787 Base-Backbone interact. energy: -0.282 local terms energy: -215.772736 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -705.140570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.140570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.140570 (E_RNA) where: Base-Base interactions energy: -481.324 where: short stacking energy: -210.412 Base-Backbone interact. energy: 1.100 local terms energy: -224.916876 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -65.281 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -577.722141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722141 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.463 local terms energy: -206.565882 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -42.752 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -561.634681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634681 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -159.986 Base-Backbone interact. energy: 0.576 local terms energy: -186.269148 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -43.238 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -279.223782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.223782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.223782 (E_RNA) where: Base-Base interactions energy: -131.607 where: short stacking energy: -63.907 Base-Backbone interact. energy: 0.415 local terms energy: -148.032268 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 0.408 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -286.317400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.317400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.317400 (E_RNA) where: Base-Base interactions energy: -140.656 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.784 local terms energy: -144.877649 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -215.373942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373942 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.698 local terms energy: -146.480087 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: 6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -202.122274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.122274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.122274 (E_RNA) where: Base-Base interactions energy: -75.106 where: short stacking energy: -45.898 Base-Backbone interact. energy: 1.223 local terms energy: -128.239122 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -5.424 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 54349326 moves confirmed later: 63177920 all moves confirmed: 117527246 percent of confirmed moves: 14.690906 current total energy: -671.484373 recalc. total energy: -671.484373 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 39160824 moves confirmed later: 43482062 all moves confirmed: 82642886 percent of confirmed moves: 10.330361 current total energy: -680.500308 recalc. total energy: -680.500308 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 37627994 moves confirmed later: 41530144 all moves confirmed: 79158138 percent of confirmed moves: 9.894767 current total energy: -635.832696 recalc. total energy: -635.832696 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 46515571 moves confirmed later: 52682748 all moves confirmed: 99198319 percent of confirmed moves: 12.399790 current total energy: -626.298155 recalc. total energy: -626.298155 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 42389166 moves confirmed later: 47513365 all moves confirmed: 89902531 percent of confirmed moves: 11.237816 current total energy: -529.540096 recalc. total energy: -529.540096 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46747788 moves confirmed later: 53604062 all moves confirmed: 100351850 percent of confirmed moves: 12.543981 current total energy: -491.640004 recalc. total energy: -491.640004 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 82902503 moves confirmed later: 100544181 all moves confirmed: 183446684 percent of confirmed moves: 22.930836 current total energy: -211.281127 recalc. total energy: -211.281127 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 70310274 moves confirmed later: 84181121 all moves confirmed: 154491395 percent of confirmed moves: 19.311424 current total energy: -211.952634 recalc. total energy: -211.952634 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 82025908 moves confirmed later: 99410352 all moves confirmed: 181436260 percent of confirmed moves: 22.679533 current total energy: -139.069168 recalc. total energy: -139.069168 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 70446640 moves confirmed later: 84293848 all moves confirmed: 154740488 percent of confirmed moves: 19.342561 current total energy: -115.564018 recalc. total energy: -115.564018 out arg RESULTS//1/STARD13-AS_Arun-46585780_01 Time of doing 8000000 iterations: 10669.577 seconds